MassBank Record: MSBNK-RIKEN-PR300691
ACCESSION: MSBNK-RIKEN-PR300691
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: splash10-0v5a-0950000000-ef1626e546c4b188cfac
PK$NUM_PEAK: 268
PK$PEAK: m/z int. rel.int.
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93.05644 35.0 35
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95.05489 48.0 48
101.03534 40.0 40
101.78317 27.0 27
102.03036 45.0 45
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105.05786 29.0 29
107.03967 43.0 43
115.04711 72.0 72
115.05596 243.0 243
115.06378 30.0 30
116.05521 77.0 77
117.05418 27.0 27
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118.06306 29.0 29
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119.06438 109.0 109
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120.09116 51.0 51
127.04585 72.0 72
127.05798 126.0 126
128.04558 66.0 66
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130.0529 34.0 34
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130.86162 37.0 37
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131.0634 74.0 74
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133.0275 32.0 32
133.04344 75.0 75
134.04614 29.0 29
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183.10794 32.0 32
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186.57454 34.0 34
187.08452 109.0 109
187.1044 32.0 32
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191.08548 150.0 150
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//