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MassBank Record: PR301380

Vasicinone; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR301380
RECORD_TITLE: Vasicinone; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0f89-2900000000-1212f3e80ed5d93d790a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  63.02772 150.0 150
  76.03262 275.0 275
  77.03726 170.0 170
  77.59014 111.0 111
  82.03037 464.0 464
  89.04054 118.0 118
  102.03223 353.0 353
  102.04223 157.0 157
  103.05688 542.0 541
  113.04409 163.0 163
  114.03603 216.0 216
  117.04958 124.0 124
  117.05894 118.0 118
  118.05402 176.0 176
  118.06547 131.0 131
  118.25466 111.0 111
  119.05948 111.0 111
  120.04532 275.0 275
  128.04439 111.0 111
  128.05429 137.0 137
  130.06709 1000.0 999
  131.06984 111.0 111
  140.05034 242.0 242
  141.05968 405.0 405
  155.04916 118.0 118
  155.05872 157.0 157
  156.06436 144.0 144
  166.04063 118.0 118
  186.07729 163.0 163
  203.0918 144.0 144
//

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