ACCESSION: MSBNK-RIKEN-PR301192
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: registered in RIKEN PlaSMA

CH$NAME: Vasicine
CH$COMPOUND_CLASS: Quinazolines
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.23
CH$SMILES: O[C@@H]1CCN2CC3=CC=CC=C3N=C12
CH$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/t10-/m1/s1
CH$LINK: INCHIKEY YIICVSCAKJMMDJ-SNVBAGLBSA-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 2.547517
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 189.1022395

PK$SPLASH: splash10-014i-0900000000-5de593d6a644ef928622
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  54.03556 12.0 12
  77.0357 10.0 10
  77.0405 28.0 28
  80.05009 11.0 11
  90.1858 9.0 9
  91.05119 31.0 31
  91.0547 82.0 82
  91.06046 33.0 33
  101.04037 18.0 18
  102.02586 12.0 12
  103.05083 13.0 13
  104.05222 15.0 15
  104.05958 10.0 10
  106.06245 9.0 9
  106.07494 10.0 10
  115.0536 53.0 53
  116.04872 30.0 30
  116.05336 53.0 53
  116.0605 15.0 15
  117.05877 142.0 142
  117.06848 22.0 22
  118.05193 43.0 43
  118.06626 1000.0 999
  118.10825 12.0 12
  119.06314 11.0 11
  119.07211 9.0 9
  120.07455 10.0 10
  127.05399 42.0 42
  128.03993 11.0 11
  128.04831 49.0 49
  128.05469 24.0 24
  129.04576 13.0 13
  130.06068 44.0 44
  130.0681 14.0 14
  131.06433 10.0 10
  131.07373 9.0 9
  132.0556 13.0 13
  132.06401 10.0 10
  140.04535 9.0 9
  142.0471 9.0 9
  142.06555 49.0 49
  143.0569 44.0 44
  143.0715 81.0 81
  143.0775 82.0 82
  144.07735 163.0 163
  144.08841 19.0 19
  145.08847 21.0 21
  150.05878 9.0 9
  150.12509 10.0 10
  153.06157 10.0 10
  154.05952 43.0 43
  154.07129 71.0 71
  155.06804 9.0 9
  155.0757 9.0 9
  155.75972 11.0 11
  156.0697 20.0 20
  157.70929 14.0 14
  160.06686 9.0 9
  163.99675 13.0 13
  167.03448 10.0 10
  167.05312 11.0 11
  169.07648 310.0 310
  170.07368 24.0 24
  170.08459 37.0 37
  171.08891 285.0 285
  171.09711 250.0 250
  172.08423 9.0 9
  172.09998 37.0 37
  172.1078 13.0 13
  173.09724 10.0 10
  189.09402 45.0 45
  189.10518 169.0 169
  189.11746 14.0 14
//