MassBank Record: MSBNK-RIKEN-PR304845
ACCESSION: MSBNK-RIKEN-PR304845
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$SMILES: CC=C1CN2CCC34C2CC1C(C=O)=C3NC1=C4C=CC=C1O
CH$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
CH$LINK: INCHIKEY
JDOFCMASVRMYJU-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 -2.75 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$CHROMATOGRAPHY: RETENTION_TIME 3.39095
AC$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$FOCUSED_ION: PRECURSOR_M/Z 307.14520144783
PK$SPLASH: splash10-00dr-0190000000-146a025c1c9a0d6e8501
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
70.02718 112.0 112
91.05432 91.0 91
156.0517 87.0 87
159.06721 154.0 154
173.04959 87.0 87
182.04688 83.0 83
182.05618 183.0 183
182.10207 79.0 79
184.07828 83.0 83
195.06935 162.0 162
195.10196 91.0 91
198.04584 112.0 112
207.0728 75.0 75
208.07321 353.0 353
208.08037 290.0 290
209.08899 83.0 83
210.05548 124.0 124
210.08743 158.0 158
211.09328 91.0 91
222.05179 95.0 95
222.05896 91.0 91
222.10402 91.0 91
223.05812 108.0 108
223.06937 129.0 129
223.09969 112.0 112
224.06596 1000.0 999
224.10504 83.0 83
224.11499 203.0 203
224.24194 203.0 203
225.11613 166.0 166
233.07315 116.0 116
236.05969 83.0 83
236.06917 299.0 299
236.11339 100.0 100
237.08032 290.0 290
238.08606 295.0 295
238.11055 145.0 145
239.0791 232.0 232
239.09435 216.0 216
246.08052 137.0 137
249.0975 95.0 95
250.08321 170.0 170
261.10553 75.0 75
262.10022 95.0 95
263.11932 137.0 137
279.14209 83.0 83
307.14099 91.0 91
//