ACCESSION: MSBNK-RIKEN-PR301392
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$SPLASH: splash10-0019-1900000000-b26838a0559284b8e13a
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  54.03244 13.0 13
  67.04432 6.0 6
  77.04028 49.0 49
  82.02882 272.0 272
  83.03175 11.0 11
  85.19426 5.0 5
  92.04863 13.0 13
  102.03217 24.0 24
  103.04452 11.0 11
  103.05305 13.0 13
  103.05847 8.0 8
  104.02557 6.0 6
  104.04779 11.0 11
  104.05859 7.0 7
  105.02966 9.0 9
  107.03278 7.0 7
  115.0556 64.0 64
  116.04455 6.0 6
  116.04959 7.0 7
  116.05994 9.0 9
  117.0555 6.0 6
  117.06418 8.0 8
  120.04473 16.0 16
  128.04874 50.0 50
  129.04353 13.0 13
  129.05168 6.0 6
  129.0611 12.0 12
  130.0329 23.0 23
  130.04842 6.0 6
  130.06538 335.0 335
  131.04924 18.0 18
  131.07065 38.0 38
  140.04878 121.0 121
  141.05421 12.0 12
  142.05197 16.0 16
  142.06427 31.0 31
  143.06561 6.0 6
  143.076 36.0 36
  144.04402 10.0 10
  145.03596 14.0 14
  145.04704 16.0 16
  145.05449 9.0 9
  155.06178 51.0 51
  156.0685 92.0 92
  157.07219 91.0 91
  157.07993 74.0 74
  158.06039 151.0 151
  158.07983 21.0 21
  159.06702 16.0 16
  167.06096 223.0 223
  168.04024 13.0 13
  168.05418 26.0 26
  168.06584 23.0 23
  169.05714 8.0 8
  169.06436 5.0 5
  183.05319 10.0 10
  184.06358 185.0 185
  185.03778 6.0 6
  185.07147 1000.0 999
  186.06599 29.0 29
  186.07492 113.0 113
  187.07899 9.0 9
//