MassBank Record: MSBNK-RIKEN-PR300711
ACCESSION: MSBNK-RIKEN-PR300711
RECORD_TITLE: Vincanidine; 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$NAME: Vincanidine
CH$COMPOUND_CLASS: Strychnos alkaloids
CH$FORMULA: C19H20N2O2
CH$EXACT_MASS: 308.381
CH$SMILES: C\C=C1\CN2CC[C@@]34[C@@H]2C[C@@H]1C(C=O)=C3NC1=C4C=CC=C1O
CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-11-9-21-7-6-19-14-4-3-5-15(23)17(14)20-18(19)13(10-22)12(11)8-16(19)21/h2-5,10,12,16,20,23H,6-9H2,1H3/b11-2-/t12-,16-,19+/m0/s1
CH$LINK: INCHIKEY
JDOFCMASVRMYJU-JYTRXFNOSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.37885
AC$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$FOCUSED_ION: PRECURSOR_M/Z 309.1597543
PK$SPLASH: splash10-0ukd-0940000000-535efa7442eb59b4304f
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
68.04745 56.0 56
75.02691 62.0 62
79.05741 52.0 52
81.46814 34.0 34
91.05396 46.0 46
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102.04746 42.0 42
105.05428 66.0 66
105.06247 40.0 40
106.02969 38.0 38
107.0455 46.0 46
107.08136 40.0 40
115.0438 54.0 54
115.05224 199.0 199
115.0575 122.0 122
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116.06454 60.0 60
117.05695 52.0 52
117.06582 215.0 215
118.04069 50.0 50
118.06541 169.0 169
119.073 62.0 62
127.04169 38.0 38
127.05153 36.0 36
127.05966 46.0 46
128.0437 50.0 50
128.06268 141.0 141
129.05499 86.0 86
129.06252 56.0 56
129.07227 133.0 133
130.07393 48.0 48
130.66013 40.0 40
133.05679 169.0 169
133.06795 50.0 50
134.0947 62.0 62
139.04424 42.0 42
139.05215 88.0 88
139.06416 34.0 34
141.0544 62.0 62
141.06715 153.0 153
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144.04604 108.0 108
144.07462 54.0 54
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145.06691 50.0 50
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145.7272 42.0 42
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151.05359 341.0 341
152.04869 42.0 42
152.06178 163.0 163
153.0549 66.0 66
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196.07831 1000.0 999
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202.06552 163.0 163
203.06992 48.0 48
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204.08231 655.0 654
205.07521 48.0 48
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222.11769 46.0 46
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223.10315 44.0 44
224.08446 104.0 104
224.1073 137.0 137
225.0708 40.0 40
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229.05666 40.0 40
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//