ACCESSION: MSBNK-RIKEN-PR301179
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$SPLASH: splash10-000i-1900000000-1b9f67d6d29f29a4d143
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  65.04157 8.0 8
  68.04728 11.0 11
  68.05299 17.0 17
  77.03918 55.0 55
  89.04075 16.0 16
  90.03358 22.0 22
  91.99033 7.0 7
  92.05013 138.0 138
  93.05475 6.0 6
  102.03487 13.0 13
  104.02485 18.0 18
  104.04813 11.0 11
  105.05495 7.0 7
  115.0425 7.0 7
  115.05463 128.0 128
  116.03993 10.0 10
  116.04942 124.0 124
  117.04417 9.0 9
  117.04894 25.0 25
  118.06938 12.0 12
  119.06506 7.0 7
  120.04467 121.0 121
  127.06094 5.0 5
  129.03265 7.0 7
  129.04582 34.0 34
  130.02451 8.0 8
  130.03271 18.0 18
  130.06366 20.0 20
  130.06905 9.0 9
  131.06163 13.0 13
  132.04202 21.0 21
  132.04924 24.0 24
  132.06784 6.0 6
  132.07651 6.0 6
  142.065 44.0 44
  142.07727 6.0 6
  143.05995 13.0 13
  143.06863 19.0 19
  143.076 6.0 6
  144.04494 117.0 117
  144.08112 77.0 77
  144.09245 7.0 7
  145.04025 76.0 76
  145.07414 6.0 6
  145.08348 8.0 8
  145.09169 9.0 9
  146.04326 9.0 9
  146.05763 48.0 48
  146.06569 48.0 48
  147.05705 7.0 7
  147.06856 9.0 9
  159.05289 12.0 12
  159.0629 8.0 8
  159.09155 5.0 5
  160.06145 6.0 6
  161.07056 10.0 10
  169.07062 10.0 10
  169.07903 12.0 12
  170.06029 49.0 49
  170.08296 5.0 5
  171.05939 13.0 13
  185.07243 85.0 85
  187.06084 11.0 11
  187.08739 1000.0 999
//