ACCESSION: MSBNK-RIKEN-PR301147
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$SPLASH: splash10-000i-0900000000-23492ca40ddf8c970a8b
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  65.04015 19.0 19
  68.0501 20.0 20
  69.0463 9.0 9
  69.05707 6.0 6
  77.03934 36.0 36
  89.04128 8.0 8
  90.03626 20.0 20
  91.05418 10.0 10
  92.05028 85.0 85
  102.03578 7.0 7
  104.05099 12.0 12
  105.03336 8.0 8
  115.0553 103.0 103
  116.04972 123.0 123
  116.05903 17.0 17
  117.0415 23.0 23
  117.04915 18.0 18
  117.05567 12.0 12
  117.49139 5.0 5
  118.06898 7.0 7
  119.0388 7.0 7
  120.0405 37.0 37
  120.04732 46.0 46
  121.05228 5.0 5
  127.057 5.0 5
  128.04585 7.0 7
  129.03792 10.0 10
  129.04265 25.0 25
  130.0295 29.0 29
  131.05573 7.0 7
  131.0658 17.0 17
  132.04277 13.0 13
  132.0477 28.0 28
  132.05711 7.0 7
  132.06966 5.0 5
  132.08035 10.0 10
  142.05925 12.0 12
  142.06801 43.0 43
  143.05818 14.0 14
  143.07088 26.0 26
  144.04524 107.0 107
  144.08122 95.0 95
  145.04112 90.0 90
  145.08038 26.0 26
  146.06158 91.0 91
  146.08871 9.0 9
  147.05432 8.0 8
  152.05304 6.0 6
  157.07799 7.0 7
  158.05983 14.0 14
  159.05347 17.0 17
  159.08772 6.0 6
  161.06619 13.0 13
  161.07332 16.0 16
  167.06406 6.0 6
  168.07265 5.0 5
  169.07095 24.0 24
  169.08189 28.0 28
  170.0491 6.0 6
  170.05811 33.0 33
  185.06914 57.0 57
  187.0871 1000.0 999
//