ACCESSION: MSBNK-RIKEN-PR310548
RECORD_TITLE: Vasicine; 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: Annotation level-1

CH$NAME: Vasicine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.23
CH$SMILES: OC1CCN2CC3=C(C=CC=C3)N=C12
CH$IUPAC: InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2
CH$LINK: INCHIKEY YIICVSCAKJMMDJ-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 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 2.55
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 189.10224

PK$SPLASH: splash10-000i-0900000000-4543d6bbe8008bf99458
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  77.03806 17.0 2
  91.05782 25.0 3
  104.04767 19.0 2
  115.04819 19.0 2
  115.0615 29.0 4
  116.04996 83.0 10
  116.05718 16.0 2
  117.05865 57.0 7
  117.06768 20.0 2
  117.86823 19.0 2
  118.0681 714.0 88
  119.07013 45.0 6
  128.04933 20.0 2
  129.06967 54.0 7
  130.06387 25.0 3
  131.05838 20.0 2
  142.06639 25.0 3
  142.85919 39.0 5
  143.05481 21.0 3
  143.06155 46.0 6
  143.07947 119.0 15
  144.06012 17.0 2
  144.06853 25.0 3
  144.07686 65.0 8
  144.08385 112.0 14
  152.05214 23.0 3
  154.06813 169.0 21
  155.07387 68.0 8
  169.06505 43.0 5
  169.0768 149.0 18
  169.088 29.0 4
  170.09419 40.0 5
  171.06052 27.0 3
  171.09251 1506.0 186
  171.11215 27.0 3
  172.03207 18.0 2
  172.09476 209.0 26
  172.10226 53.0 7
  173.10054 18.0 2
  178.91583 19.0 2
  186.66719 17.0 2
  189.04199 46.0 6
  189.05136 36.0 4
  189.06114 24.0 3
  189.07639 92.0 11
  189.10312 8109.0 999
  189.14137 17.0 2
  189.20634 24.0 3
//