ACCESSION: MSBNK-RIKEN-PR301183
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$SPLASH: splash10-00kr-1900000000-fff6ffa90f0192bfc753
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  77.03843 244.0 244
  78.04087 107.0 107
  80.9502 143.0 143
  89.037 202.0 202
  89.04454 155.0 155
  90.03305 143.0 143
  104.02686 268.0 268
  111.05637 119.0 119
  115.0536 560.0 559
  116.04442 143.0 143
  116.05263 417.0 417
  117.06115 131.0 131
  117.06648 131.0 131
  120.03998 101.0 101
  120.04659 125.0 125
  129.05104 452.0 452
  130.03117 173.0 173
  131.07022 149.0 149
  133.87476 107.0 107
  142.06563 143.0 143
  144.08243 101.0 101
  146.06201 125.0 125
  168.06543 125.0 125
  185.07266 149.0 149
  187.07515 179.0 179
  187.08365 1000.0 999
//