ACCESSION: MSBNK-RIKEN-PR301360
RECORD_TITLE: Vasicinone; 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$NAME: Vasicinone
CH$COMPOUND_CLASS: Quinazolines
CH$FORMULA: C₁₁H₁₀N₂O₂
CH$EXACT_MASS: 202.213
CH$SMILES: OC1CCN2C1=NC1=CC=CC=C1C2=O
CH$IUPAC: InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2
CH$LINK: INCHIKEY SDIVYZXRQHWCKF-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 3.423867
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 203.081504

PK$SPLASH: splash10-0019-1900000000-b4d42e2797411192b628
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  54.0266 5.0 5
  54.03418 11.0 11
  77.03372 11.0 11
  77.04118 69.0 69
  82.02939 275.0 275
  83.03339 11.0 11
  90.03626 6.0 6
  92.04862 8.0 8
  102.03325 31.0 31
  103.03838 20.0 20
  103.05522 55.0 55
  104.0527 20.0 20
  104.88409 6.0 6
  105.03432 34.0 34
  105.05271 5.0 5
  113.03745 13.0 13
  115.05289 28.0 28
  115.05903 16.0 16
  116.04893 19.0 19
  117.04192 8.0 8
  117.05119 16.0 16
  117.0582 20.0 20
  118.06371 27.0 27
  120.04654 9.0 9
  122.78644 8.0 8
  128.04817 77.0 77
  128.05325 45.0 45
  129.04839 12.0 12
  129.0616 40.0 40
  130.02831 14.0 14
  130.03639 7.0 7
  130.05142 9.0 9
  130.06494 397.0 397
  131.04495 7.0 7
  131.05219 8.0 8
  131.06464 16.0 16
  131.07094 14.0 14
  140.02475 6.0 6
  140.04939 170.0 170
  141.04602 8.0 8
  141.05522 23.0 23
  142.06149 17.0 17
  143.07278 38.0 38
  144.04108 8.0 8
  144.04895 13.0 13
  145.03339 8.0 8
  145.04137 14.0 14
  155.06091 59.0 59
  156.06842 77.0 77
  157.07544 159.0 159
  158.05891 161.0 161
  158.0811 10.0 10
  159.06795 10.0 10
  167.06129 226.0 226
  168.04367 26.0 26
  168.06094 32.0 32
  168.06902 11.0 11
  183.05988 22.0 22
  184.04669 15.0 15
  184.06514 190.0 190
  185.07164 1000.0 999
  186.05507 14.0 14
  186.07614 116.0 116
  187.08121 19.0 19
  203.0775 13.0 13
//