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NaMS.msp
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Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)/b22-11+,23-15+,24-14-/t25-,26+,27+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
Synon: nicotianoside II
Synon: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 6-O-(carboxyacetyl)-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
ACCESSION: UH005301
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 948.420
chebi: CHEBI:67243
pubchem: 71296133
inchikey: ZKXDFLSRCGZCSL-AVKJSAJJSA-N
chemspider: 28540467
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 30eV
column_name: Direct injection MS/MS
retention_time: 7.100
retention_time: 7.100 min
base_peak: 966.454
precursor_mz: 966.454
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-00di-0194200000-91cf85ec3e65464f8ef9
Num Peaks: 25
149.1331 4.6
161.1326 4.7
163.1481 6.4
189.1637 3.8
203.1788 4.4
215.1793 10.4
249.0606 22.9
271.2422 100
272.2454 19.6
289.2532 7
341.086 5.3
359.097 17.6
377.1079 11.8
395.1188 34.7
396.1224 6.4
399.2885 4.7
417.2999 17.7
418.3025 5.1
461.0926 4.1
479.1025 7.8
497.1114 8.8
519.2954 5.5
537.3062 4.3
554.3333 5.3
966.4586 17.8
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)/b22-11+,23-15+,24-14-/t25-,26+,27+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
Synon: nicotianoside II
Synon: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 6-O-(carboxyacetyl)-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
ACCESSION: UH005201
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 948.42
chebi: CHEBI:67243
pubchem: 71296133
inchikey: ZKXDFLSRCGZCSL-AVKJSAJJSA-N
chemspider: 28540467
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 27.5eV
column_name: Direct injection MS/MS
retention_time: 7.100
retention_time: 7.100 min
base_peak: 966.454
precursor_mz: 966.454
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-00xs-0094200002-a151958a243fee93cf10
Num Peaks: 27
149.1327 4.3
163.1477 5
177.163 4.4
213.0401 5
215.179 8.7
231.051 13.3
249.0606 19.2
271.2419 100
272.2452 18.7
289.252 7.1
341.0863 4.4
359.0973 17.7
377.1083 11.4
395.118 40.3
396.122 6.3
399.2889 5.5
417.2992 21.3
418.3027 5.6
461.0927 4.3
479.1041 8.5
497.1126 11.5
519.2952 6.8
537.3037 5.8
554.3304 4.2
643.1727 3.8
665.3543 3.7
966.4575 38.5
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)/b22-11+,23-15+,24-14-/t25-,26+,27+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
Synon: nicotianoside II
Synon: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 6-O-(carboxyacetyl)-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
ACCESSION: UH005101
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 948.420
chebi: CHEBI:67243
pubchem: 71296133
inchikey: ZKXDFLSRCGZCSL-AVKJSAJJSA-N
chemspider: 28540467
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 25eV
column_name: Direct injection MS/MS
retention_time: 7.100
retention_time: 7.100 min
base_peak: 966.454
precursor_mz: 966.454
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-00xs-0095400005-6aae49d208674ccc3862
Num Peaks: 19
249.0605 17.7
271.2416 100
272.2455 18.4
289.2527 7.2
359.0977 16.8
377.1077 11.1
395.1179 44.7
396.122 7
399.2879 6.1
413.1291 5.8
417.2985 25.6
418.304 6.3
461.0918 5.1
479.1015 8.6
497.1137 13
519.2947 7.1
537.3054 7.4
643.174 6.1
966.4574 84
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)/b22-11+,23-15+,24-14-/t25-,26+,27+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
Synon: nicotianoside II
Synon: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 6-O-(carboxyacetyl)-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
ACCESSION: UH005001
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 948.4200
chebi: CHEBI:67243
pubchem: 71296133
inchikey: ZKXDFLSRCGZCSL-AVKJSAJJSA-N
chemspider: 28540467
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 22.5eV
column_name: Direct injection MS/MS
retention_time: 7.100
retention_time: 7.100 min
base_peak: 966.454
precursor_mz: 966.454
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-01b9-0074300009-00e084170d35ae3631f8
Num Peaks: 18
231.0508 5.3
249.0605 8.9
271.2418 57.6
272.2453 10.7
289.252 4.3
359.0979 9.2
377.1081 6.2
395.1184 26.9
396.1204 4
413.1293 4.1
417.2986 16.1
479.1031 4.9
497.1127 8.4
519.2944 4.4
537.306 6
643.1729 5
683.3646 4.2
966.4577 100
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)/b22-11+,23-15+,24-14-/t25-,26+,27+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
Synon: nicotianoside II
Synon: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 6-O-(carboxyacetyl)-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
ACCESSION: UH004901
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 948.420
chebi: CHEBI:67243
pubchem: 71296133
inchikey: ZKXDFLSRCGZCSL-AVKJSAJJSA-N
chemspider: 28540467
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 20eV
column_name: Direct injection MS/MS
retention_time: 7.100
retention_time: 7.100 min
base_peak: 966.454
precursor_mz: 966.454
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-014i-0031100009-5c0e720fa7af203c2b6d
Num Peaks: 11
249.0605 3.7
271.242 28.1
272.2456 4.9
359.0968 3.7
395.1178 13.9
417.2982 9
497.1118 4.4
537.3048 3.5
643.1726 3.1
683.3659 3.3
966.4579 100
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)/b22-11+,23-15+,24-14-/t25-,26+,27+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
Synon: nicotianoside II
Synon: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 6-O-(carboxyacetyl)-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
ACCESSION: UH004801
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 948.420
chebi: CHEBI:67243
pubchem: 71296133
inchikey: ZKXDFLSRCGZCSL-AVKJSAJJSA-N
chemspider: 28540467
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 15eV
column_name: Direct injection MS/MS
retention_time: 7.100
retention_time: 7.100 min
base_peak: 966.454
precursor_mz: 966.454
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-014i-0000000009-104d340602fd63e79603
Num Peaks: 3
271.2416 6.2
395.1169 2.8
966.4575 100
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 6-O-(carboxyacetyl)-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)/b22-11+,23-15+,24-14-/t25-,26+,27+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
Synon: nicotianoside II
Synon: CHEBI:67243
ACCESSION: UH004701
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 948.42
chebi: CHEBI:67243
pubchem: 71296133
inchikey: ZKXDFLSRCGZCSL-AVKJSAJJSA-N
chemspider: 28540467
SAMPLE: Nicotiana attenuata
INSTRUMENT: Maxis UHR-Q-ToF MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 29eV
column_name: Acquity CSH C18 column (particle size 1.7 μm, column length 2.1 × 50 mm) (Waters)
retention_time: 7.340
retention_time: 7.340 min
base_peak: 966.454
precursor_mz: 966.454
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-01ba-0069522000-b4d0563732fac04811e0
Num Peaks: 38
213.0389 9.4
215.1784 5.8
231.0498 16.9
237.0757 4.4
249.0602 15.2
255.086 4.7
271.2417 100
272.2452 24
289.2514 5.9
341.0867 16.2
359.0963 50.1
360.1006 9.1
377.1073 31.5
378.1113 5
381.279 10.9
395.1179 96.1
396.1212 17.7
399.2887 17.4
413.1295 9.7
417.2987 68.8
418.3023 19.5
435.3091 5.6
461.0922 9.2
479.102 18
497.1134 13.7
501.2839 10.2
519.294 21.5
520.2987 10
537.3043 20.6
538.3102 5.9
589.1376 7
607.1477 6.2
625.1591 6
629.3302 5.7
647.3417 12.2
665.3525 18.2
666.3553 5
683.3612 9.8
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
Synon: nicotianoside I
Synon: CHEBI:67242
ACCESSION: UH004601
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 862.420
chebi: CHEBI:67242
pubchem: 71296136
inchikey: KRFDPNKVOGWOGC-XUFRIGHPSA-N
chemspider: 28540466
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 50eV
column_name: Direct injection MS/MS
retention_time: 0.900
retention_time: 0.900 min
base_peak: 880.4537
precursor_mz: 880.4537
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-02mi-0790000000-5e3a658563c22be7392e
Num Peaks: 22
121.1015 7.2
127.0394 15.2
129.0543 9
133.1013 9.9
135.117 18.6
149.132 35.8
159.1163 22.5
161.1316 35.5
163.1474 36.2
177.1633 20.9
189.1632 22
201.1627 24.8
203.1785 24.2
215.1792 52.3
216.1828 8.9
231.0509 26.2
237.0766 8.4
249.0599 10.9
271.2418 100
272.2462 18.2
289.2515 10.7
559.2872 13.5
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
Synon: nicotianoside I
Synon: CHEBI:67242
ACCESSION: UH004501
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 862.420
chebi: CHEBI:67242
pubchem: 71296136
inchikey: KRFDPNKVOGWOGC-XUFRIGHPSA-N
chemspider: 28540466
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 45eV
column_name: Direct injection MS/MS
retention_time: 0.900
retention_time: 0.900 min
base_peak: 880.4537
precursor_mz: 880.4537
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-00di-0590000000-720d646a00c06d525e90
Num Peaks: 20
127.0387 10.2
129.0544 6.6
135.1169 12.1
149.1322 24.6
163.1475 27
175.1475 20
177.1631 17.5
187.1476 8.2
213.0402 8.9
215.1789 39.6
216.1832 5.9
249.0616 13.6
255.0872 6.7
271.2421 100
272.2455 19
289.2515 10.5
341.0861 4.9
359.0975 5
417.2994 5
559.2871 6.1
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
Synon: nicotianoside I
Synon: CHEBI:67242
ACCESSION: UH004401
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 862.420
chebi: CHEBI:67242
pubchem: 71296136
inchikey: KRFDPNKVOGWOGC-XUFRIGHPSA-N
chemspider: 28540466
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 40eV
column_name: Direct injection MS/MS
retention_time: 0.900
retention_time: 0.900 min
base_peak: 880.4537
precursor_mz: 880.4537
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-00di-0391000000-3f33c239d5d19a522741
Num Peaks: 30
127.0392 6.5
129.0542 4.4
133.1015 3.8
135.1164 8.2
149.132 15.8
159.1165 8.7
161.1316 14.5
163.1473 17.8
175.1477 12.9
201.1627 11.5
203.1785 12.5
215.1791 26.4
216.1827 4.1
229.1941 4.3
231.051 21
237.076 5.3
249.0612 16.3
255.0872 5.6
271.2421 100
272.2457 19.4
289.252 10.1
309.119 4.9
315.1069 4.2
341.0875 5.6
359.0968 7
377.108 4.1
395.1187 4.2
417.299 7.7
554.3315 2.7
559.2862 9.1
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
Synon: nicotianoside I
Synon: CHEBI:67242
ACCESSION: UH004301
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 862.420
chebi: CHEBI:67242
pubchem: 71296136
inchikey: KRFDPNKVOGWOGC-XUFRIGHPSA-N
chemspider: 28540466
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 35eV
column_name: Direct injection MS/MS
retention_time: 0.900
retention_time: 0.900 min
base_peak: 880.4537
precursor_mz: 880.4537
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-00di-0191000000-75d8dc65eeb2f9c6527c
Num Peaks: 30
133.1009 2.1
135.1168 4.8
149.1323 11.3
175.148 8.3
189.1632 7.3
201.1627 7.8
203.1786 7.4
213.0403 5.7
215.1796 18
216.1837 2.8
237.0752 3.4
249.0612 18.1
255.0864 4.5
257.2257 2.8
271.2421 100
272.2455 20.2
289.2517 9.8
290.2554 2
309.1185 7.8
341.0872 4.7
359.0973 9.1
377.1079 6.3
381.2782 2.4
395.118 9.8
411.1142 2
417.2994 12.2
418.3021 3.3
519.2954 2.1
554.3316 3.3
559.2873 2.6
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
Synon: nicotianoside I
Synon: CHEBI:67242
ACCESSION: UH004201
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 862.420
chebi: CHEBI:67242
pubchem: 71296136
inchikey: KRFDPNKVOGWOGC-XUFRIGHPSA-N
chemspider: 28540466
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 30eV
column_name: Direct injection MS/MS
retention_time: 0.900
retention_time: 0.900 min
base_peak: 880.4537
precursor_mz: 880.4537
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-00di-0193100000-2131d86480b2cbd44d5b
Num Peaks: 41
129.0552 2.1
135.1164 2.9
149.1323 6.4
159.1166 2.4
163.148 7.9
175.148 5.4
177.1635 6.3
189.1633 4.4
201.163 4.5
203.1788 4.9
215.1792 12.2
216.1829 1.9
229.1943 1.9
249.0613 17.5
255.0872 3.4
257.2258 2.5
269.2256 3
271.2424 100
272.2455 18.3
273.096 3.6
289.2527 10.4
290.2558 2.2
309.1186 10.2
315.1076 2.9
341.0865 3.9
359.0973 11.1
360.1015 1.9
377.1077 6.8
381.2784 2.8
393.1041 1.5
395.1183 17.3
396.1214 2.9
399.2891 5.9
400.293 1.5
411.1143 3.5
417.2992 19.1
418.3018 4.9
519.2963 2.4
537.3048 2.7
554.3312 2.6
880.4553 3.8
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
Synon: nicotianoside I
Synon: CHEBI:67242
ACCESSION: UH004101
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 862.420
chebi: CHEBI:67242
pubchem: 71296136
inchikey: KRFDPNKVOGWOGC-XUFRIGHPSA-N
chemspider: 28540466
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 25eV
column_name: Direct injection MS/MS
retention_time: 0.900
retention_time: 0.900 min
base_peak: 880.4537
precursor_mz: 880.4537
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-00di-0194200010-99afd74eaa7e4d7e76e9
Num Peaks: 43
135.1171 1.8
149.1321 4.3
161.132 3.4
163.1475 4.8
175.148 3.1
177.1637 4.5
189.1632 3.1
203.179 2.8
213.0403 2.7
215.1789 7.5
231.2097 1.6
249.0613 16.6
255.087 2.3
271.2422 100
272.2451 19.1
273.0963 3.2
289.2528 10.9
290.2558 2.2
309.118 10.9
315.1068 2
341.0871 2.6
359.0971 11.9
360.1008 1.8
377.108 7.8
381.2789 3.2
395.1181 27.9
396.1211 4.6
399.2886 6.8
400.2931 1.7
411.1136 5.6
413.129 4
417.2995 27.8
418.3028 7.5
433.2954 1.8
435.3088 3.8
519.2951 3.5
537.3036 5.7
538.3085 1.7
554.3313 1.8
557.1708 2.8
665.3539 2.9
683.3649 3
880.4557 26.9
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
Synon: nicotianoside I
Synon: CHEBI:67242
ACCESSION: UH004001
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 862.420
chebi: CHEBI:67242
pubchem: 71296136
inchikey: KRFDPNKVOGWOGC-XUFRIGHPSA-N
chemspider: 28540466
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 20eV
column_name: Direct injection MS/MS
retention_time: 0.900
retention_time: 0.900 min
base_peak: 880.4537
precursor_mz: 880.4537
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-0089-0094310080-a0bcbbf38a5cd4c540a2
Num Peaks: 28
149.1323 1.7
177.1641 2.1
215.1798 3.7
249.0614 9.2
271.2423 70.5
272.2457 12.7
273.0972 2
289.2524 8.7
309.118 7.5
359.0976 8.6
377.108 4.8
381.2773 2.1
395.118 25.4
396.121 3.9
399.2883 5.1
411.1131 5
413.1279 5.6
417.2995 25.4
418.3023 6.7
435.3103 4.3
519.2946 2.7
537.3048 6.9
538.3093 2.2
557.1699 4.2
665.3535 3.5
683.3652 5.9
684.3683 2.1
880.4571 100
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
Synon: nicotianoside I
Synon: CHEBI:67242
ACCESSION: UH003901
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 862.420
chebi: CHEBI:67242
pubchem: 71296136
inchikey: KRFDPNKVOGWOGC-XUFRIGHPSA-N
chemspider: 28540466
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 15eV
column_name: Direct injection MS/MS
retention_time: 0.900
retention_time: 0.900 min
base_peak: 880.4537
precursor_mz: 880.4537
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-001i-0010000090-084be5d55d9b3fb06191
Num Peaks: 16
249.0614 1.4
271.2426 13.1
272.2459 2.3
289.2516 1.8
309.1194 1.3
359.0959 1.4
395.1183 5.3
399.2894 1
417.2998 5.2
418.3038 1.3
435.3113 1.1
537.3045 2.1
557.1695 1.5
665.3531 1
683.3645 2.1
880.4576 100
Name: (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
Synon: nicotianoside I
Synon: CHEBI:67242
ACCESSION: UH003801
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 862.42
chebi: CHEBI:67242
pubchem: 71296136
inchikey: KRFDPNKVOGWOGC-XUFRIGHPSA-N
chemspider: 28540466
SAMPLE: Nicotiana attenuata
INSTRUMENT: Maxis UHR-Q-ToF MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 27.3eV
column_name: Acquity CSH C18 column (particle size 1.7 μm, column length 2.1 × 50 mm) (Waters)
retention_time: 7.200
retention_time: 7.200 min
base_peak: 880.4537
precursor_mz: 880.4537
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-05fs-0079300000-069118000c4252f8db93
Num Peaks: 24
147.0648 7.4
213.0391 7.6
231.0497 8.6
249.0604 17.2
255.0856 7.4
271.2415 100
272.245 30.3
273.0969 9.9
289.2532 18.8
309.1179 35.9
341.0861 15.5
359.0965 40.3
377.1066 25
381.2792 7.7
395.1181 68.2
396.1214 17.7
399.2885 17.1
411.1123 11.2
417.2996 46.5
418.3019 17
435.3099 9.1
451.3054 8
519.2951 11.7
537.3056 13.2
Name: (3S,6E,10E,14Z)-16-(beta-D-glucopyranosyloxy)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
InChI: InChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3/b20-11+,21-15+,22-14-/t23-,24+,25+,26-,27+,28+,29-,30+,31+,32+,33+,34+,35+,36-,37-,38+/m0/s1
Synon: Lyciumoside IV
Synon: CHEBI:67240
ACCESSION: UH003701
AUTHORS: Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
LICENSE: CC BY
COPYRIGHT: Copyright (C) Sven Heiling, Emmanuel Gaquerel, MPI Chemical Ecology Jena
PUBLICATION: Heiling, S., Khanal, S., Barsch, A., Zurek, G., Baldwin, I. T., & Gaquerel, E. (2016). Using the knowns to discover the unknowns; MS‐based dereplication uncovers structural diversity in 17‐hydroxygeranyllinalool diterpene glycoside production in the Solanaceae. The Plant Journal, 85(4), 561-577.
COMPOUND_CLASS: Diterpene
EXACT_MASS: 776.419
chebi: CHEBI:67240
pubchem: 71296134
inchikey: OEOWMDSFDQHCFJ-JUMADDCISA-N
chemspider: 28540465
SAMPLE: Nicotiana attenuata
INSTRUMENT: Microtof-q MS
INSTRUMENT_TYPE: LC-ESI-QTOF
ms_type: MS2
ion_mode: POSITIVE
ionization: ESI
fragmentation_mode: CID
collision_energy: 50eV
column_name: Direct injection MS/MS
retention_time: NA min
retention_time: NA min
base_peak: 794.4533
precursor_mz: 794.4533
precursor_type: [M+NH4]+
DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
DATA_PROCESSING: WHOLE RMassBank 2.9.1
SPLASH: splash10-044s-0960000000-8aadfdbafb7c6c792cf2
Num Peaks: 19
135.1174 31.7
149.1329 56.8
159.117 40.4
161.1323 53.8
163.1477 53.6
173.1326 20.2
175.1482 44.9
177.1637 31.2
187.1472 20
189.1642 33.7
201.1636 41.5
215.1795 76.3