ACCESSION: MSBNK-RIKEN-PR301163
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$SPLASH: splash10-000i-0900000000-3773d489b35af8a6fa65
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  65.03798 16.0 16
  65.04385 7.0 7
  68.04958 35.0 35
  68.05557 6.0 6
  69.03357 11.0 11
  77.03138 6.0 6
  77.03999 62.0 62
  78.04233 8.0 8
  89.0406 6.0 6
  90.02792 6.0 6
  90.03597 11.0 11
  92.04657 38.0 38
  92.05129 45.0 45
  93.04849 11.0 11
  93.05625 8.0 8
  102.03419 14.0 14
  104.02831 23.0 23
  104.04509 12.0 12
  111.04913 6.0 6
  111.05667 7.0 7
  115.05438 135.0 135
  116.04988 152.0 152
  117.04511 19.0 19
  117.05315 23.0 23
  117.06819 11.0 11
  118.0617 6.0 6
  119.03825 5.0 5
  119.05834 6.0 6
  120.04608 79.0 79
  121.04978 26.0 26
  129.04361 51.0 51
  130.02922 36.0 36
  130.0696 10.0 10
  131.02962 8.0 8
  132.03992 19.0 19
  132.0466 43.0 43
  140.05157 14.0 14
  142.06383 51.0 51
  143.05469 14.0 14
  143.06952 17.0 17
  144.04532 136.0 136
  144.07199 14.0 14
  144.08202 92.0 92
  145.03847 59.0 59
  145.04581 48.0 48
  145.07184 8.0 8
  145.08052 14.0 14
  145.08972 6.0 6
  146.04608 16.0 16
  146.05948 116.0 116
  147.06924 13.0 13
  159.05516 11.0 11
  160.05444 6.0 6
  160.07091 5.0 5
  161.07243 40.0 40
  169.0714 34.0 34
  169.07924 22.0 22
  170.06003 61.0 61
  185.05202 9.0 9
  185.07092 59.0 59
  187.08658 1000.0 999
//