MassBank Record: MSBNK-RIKEN-PR300249
ACCESSION: MSBNK-RIKEN-PR300249
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-2792000000-8abbdefadaf36d3ab8ca
PK$NUM_PEAK: 248
PK$PEAK: m/z int. rel.int.
55.03883 6.0 6
67.05634 7.0 7
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70.02856 7.0 7
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70.06548 637.0 636
71.06796 39.0 39
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83.07387 5.0 5
86.04416 5.0 5
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88.07417 41.0 41
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92.04313 5.0 5
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93.10475 5.0 5
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94.06867 11.0 11
96.08977 6.0 6
103.04907 5.0 5
105.05926 6.0 6
105.06553 20.0 20
105.07224 8.0 8
107.01106 5.0 5
108.0846 15.0 15
109.0879 16.0 16
115.0555 38.0 38
116.06432 10.0 10
117.05882 20.0 20
117.07013 76.0 76
117.0795 9.0 9
118.06479 18.0 18
118.07459 15.0 15
118.07952 15.0 15
119.06917 8.0 8
119.08588 17.0 17
120.03761 6.0 6
120.08746 7.0 7
121.06686 14.0 14
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128.04897 19.0 19
129.06999 21.0 21
130.06664 24.0 24
131.08243 169.0 169
132.0451 91.0 91
132.05928 5.0 5
132.08136 28.0 28
132.09196 11.0 11
133.04597 10.0 10
133.05705 12.0 12
133.08395 8.0 8
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134.05801 27.0 27
134.06546 9.0 9
134.09648 38.0 38
135.10493 21.0 21
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323.17419 1000.0 999
//