MassBank Record: MSBNK-RIKEN-PR300289
ACCESSION: MSBNK-RIKEN-PR300289
RECORD_TITLE: Gelsemine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Gelsemine
CH$COMPOUND_CLASS: Gelsemium alkaloids
CH$FORMULA: C20H22N2O2
CH$EXACT_MASS: 322.408
CH$SMILES: CN1C[C@@]2(C=C)C3C[C@H]4OC[C@@H]3[C@@H]1[C@@H]2[C@@]41C(O)=NC2=CC=CC=C12
CH$IUPAC: InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15+,16+,17-,19-,20-/m0/s1
CH$LINK: INCHIKEY
NFYYATWFXNPTRM-ICFOCEFXSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.21075
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1754044
PK$SPLASH: splash10-00dr-3983000000-ff75742e74105408a77c
PK$NUM_PEAK: 222
PK$PEAK: m/z int. rel.int.
58.06597 14.0 14
68.04923 6.0 6
70.04436 5.0 5
70.04887 11.0 11
70.06516 680.0 679
71.0698 40.0 40
72.08224 12.0 12
86.04195 6.0 6
86.05954 58.0 58
87.06461 5.0 5
88.0724 22.0 22
91.05506 41.0 41
91.05997 11.0 11
93.07076 10.0 10
94.06704 12.0 12
94.0777 6.0 6
96.08199 20.0 20
97.08844 8.0 8
97.81821 6.0 6
105.06789 31.0 31
105.07608 8.0 8
107.07266 13.0 13
108.08386 12.0 12
110.08426 8.0 8
115.05441 10.0 10
116.06157 10.0 10
117.066 46.0 46
117.07166 83.0 83
118.06503 13.0 13
118.07481 12.0 12
120.07917 12.0 12
122.09289 7.0 7
123.06885 6.0 6
128.0481 5.0 5
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129.05988 5.0 5
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130.06238 14.0 14
130.06984 11.0 11
131.04651 7.0 7
131.07098 18.0 18
131.08435 131.0 131
132.04289 67.0 67
132.08441 24.0 24
133.05417 6.0 6
133.06375 8.0 8
133.0851 12.0 12
134.05241 7.0 7
134.0598 20.0 20
134.06703 11.0 11
134.09294 54.0 54
134.09909 33.0 33
135.05742 8.0 8
135.10042 10.0 10
136.11128 9.0 9
144.06091 14.0 14
146.03999 10.0 10
146.06044 147.0 147
146.09232 22.0 22
147.06511 5.0 5
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//