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MassBank Record: PR301368

Vasicinone; LC-ESI-QTOF; MS2

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

ACCESSION: PR301368
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$SPLASH: splash10-0f79-0960000000-dc2e4aec617276ddda24
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  77.03519 6.0 6
  77.04108 6.0 6
  82.02943 46.0 46
  115.05391 5.0 5
  115.05982 5.0 5
  116.05021 8.0 8
  128.04784 14.0 14
  129.04329 6.0 6
  130.06465 51.0 51
  140.04753 6.0 6
  140.05342 12.0 12
  143.07588 7.0 7
  155.06041 18.0 18
  156.06662 5.0 5
  156.0741 7.0 7
  157.07181 20.0 20
  157.07831 18.0 18
  158.06262 27.0 27
  167.05951 49.0 49
  168.06259 8.0 8
  184.05737 13.0 13
  184.06595 26.0 26
  185.03633 9.0 9
  185.07144 870.0 869
  186.07555 154.0 154
  187.076 7.0 7
  203.08273 1000.0 999
  203.12331 14.0 14
//

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