ACCESSION: MSBNK-RIKEN-PR301151
RECORD_TITLE: Deoxyvasicinone; 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$NAME: Deoxyvasicinone
CH$COMPOUND_CLASS: Quinazolines
CH$FORMULA: C₁₁H₁₀N₂O
CH$EXACT_MASS: 186.214
CH$SMILES: O=C1N2CCCC2=NC2=CC=CC=C12
CH$IUPAC: InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
CH$LINK: INCHIKEY VARHXCYGZKSOOO-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 3.9447
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 187.0865894

PK$SPLASH: splash10-000f-3900000000-d5a3214496ca750ee7cf
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0392 89.0 89
  65.04578 69.0 69
  66.03312 89.0 89
  68.05215 93.0 93
  89.04671 109.0 109
  90.03504 258.0 258
  92.04371 190.0 190
  92.049 69.0 69
  92.05688 194.0 194
  103.04621 73.0 73
  104.04 69.0 69
  115.05341 230.0 230
  116.05415 133.0 133
  130.03122 97.0 97
  130.06989 77.0 77
  132.04041 73.0 73
  132.05014 89.0 89
  132.08031 121.0 121
  140.04575 282.0 282
  142.06577 77.0 77
  144.03876 157.0 157
  144.04944 97.0 97
  159.48701 105.0 105
  168.0634 133.0 133
  183.06386 73.0 73
  185.07245 85.0 85
  187.06943 85.0 85
  187.08856 1000.0 999
//