ACCESSION: MSBNK-RIKEN-PR301376
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$SPLASH: splash10-0019-1900000000-004e427e8a8212d68ef5
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  54.03217 8.0 8
  54.03701 15.0 15
  76.16714 6.0 6
  77.0352 12.0 12
  77.04183 62.0 62
  79.05218 6.0 6
  82.02515 95.0 95
  82.03146 139.0 139
  91.03848 6.0 6
  92.04882 9.0 9
  92.05608 9.0 9
  102.03407 21.0 21
  102.04197 7.0 7
  103.0239 6.0 6
  103.05442 23.0 23
  103.06092 26.0 26
  104.04726 6.0 6
  104.05116 14.0 14
  105.03172 12.0 12
  113.03252 8.0 8
  115.02232 6.0 6
  115.0508 10.0 10
  115.05834 54.0 54
  116.04874 35.0 35
  116.06145 8.0 8
  117.05568 26.0 26
  117.06438 12.0 12
  119.49038 6.0 6
  120.04066 7.0 7
  128.05005 64.0 64
  129.04358 31.0 31
  129.0623 6.0 6
  130.02399 6.0 6
  130.03299 11.0 11
  130.0645 348.0 348
  130.64178 6.0 6
  131.04822 9.0 9
  131.06281 8.0 8
  131.07414 28.0 28
  140.03297 10.0 10
  140.04832 122.0 122
  140.06059 25.0 25
  141.04892 7.0 7
  141.05908 11.0 11
  142.05814 22.0 22
  142.06737 14.0 14
  143.04906 10.0 10
  143.06721 25.0 25
  143.07408 26.0 26
  144.04053 10.0 10
  144.04915 6.0 6
  145.04263 7.0 7
  145.0511 26.0 26
  155.05254 20.0 20
  155.06108 22.0 22
  155.07114 11.0 11
  155.1815 6.0 6
  156.0531 9.0 9
  156.06842 42.0 42
  157.06075 9.0 9
  157.07288 99.0 99
  157.08267 66.0 66
  158.03822 8.0 8
  158.05972 231.0 231
  158.07845 13.0 13
  158.62379 7.0 7
  167.03879 12.0 12
  167.06468 163.0 163
  168.04425 14.0 14
  168.05382 26.0 26
  168.06699 26.0 26
  169.07672 9.0 9
  183.05026 8.0 8
  183.06444 9.0 9
  184.06229 134.0 134
  185.04793 13.0 13
  185.07013 1000.0 999
  186.07054 92.0 92
  186.0815 60.0 60
  187.0809 16.0 16
  203.07312 11.0 11
//