MassBank Record: MSBNK-RIKEN-PR300656
ACCESSION: MSBNK-RIKEN-PR300656
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: splash10-0a4i-0249000000-bc257a33cc3d10d2c892
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
81.06834 6.0 6
122.09883 7.0 7
146.06129 31.0 31
154.06473 10.0 10
160.07329 17.0 17
162.51657 5.0 5
166.06676 9.0 9
167.07281 10.0 10
170.06467 11.0 11
172.07961 8.0 8
173.08348 6.0 6
174.0916 16.0 16
180.08595 6.0 6
182.05969 5.0 5
183.06821 7.0 7
184.07507 32.0 32
184.6839 6.0 6
185.07057 32.0 32
186.05283 10.0 10
187.09019 21.0 21
192.07845 6.0 6
196.07884 44.0 44
197.06989 12.0 12
198.09229 8.0 8
199.05858 5.0 5
200.07127 5.0 5
200.10431 6.0 6
202.08351 6.0 6
203.09172 5.0 5
205.08279 5.0 5
207.06476 6.0 6
208.07733 8.0 8
209.08907 9.0 9
210.08945 10.0 10
212.10054 10.0 10
215.0802 21.0 21
216.08223 9.0 9
221.08621 5.0 5
222.09415 6.0 6
223.09032 27.0 27
223.1021 14.0 14
224.0695 6.0 6
224.09764 14.0 14
224.11182 11.0 11
225.10069 11.0 11
227.119 7.0 7
234.0905 10.0 10
236.09259 10.0 10
236.10886 27.0 27
237.11839 7.0 7
238.11069 13.0 13
238.11967 31.0 31
238.12845 9.0 9
239.09418 6.0 6
239.1284 7.0 7
247.09137 10.0 10
248.09294 7.0 7
249.11287 7.0 7
249.12779 6.0 6
251.10353 7.0 7
252.10983 5.0 5
252.14441 20.0 20
254.11162 9.0 9
262.1257 6.0 6
264.14127 29.0 29
265.12057 5.0 5
265.13702 7.0 7
266.12021 23.0 23
267.12891 5.0 5
274.12427 8.0 8
280.12286 7.0 7
280.14105 19.0 19
281.13657 6.0 6
281.1644 13.0 13
291.15109 12.0 12
309.11075 11.0 11
309.15988 1000.0 999
//