ACCESSION: MSBNK-RIKEN-PR309394
RECORD_TITLE: Anthraquinone base + 2O, MeOH; 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: Annotation level-3

CH$NAME: Anthraquinone base + 2O, MeOH
CH$COMPOUND_CLASS: Anthraquinones
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: O=C1C=3C=CC=C(O)C=3(C(=O)C=2C(O)=CC(=CC1=2)CO)
CH$IUPAC: InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
CH$LINK: INCHIKEY YDQWDHRMZQUTBA-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 NEGATIVE
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 6.6
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 269.0449

PK$SPLASH: splash10-0udi-0090000000-7acaedf84eb9715890ca
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  120.81593 21.0 4
  139.05383 18.0 4
  151.05406 25.0 5
  154.37402 20.0 4
  155.04784 16.0 3
  157.22874 16.0 3
  167.04668 68.0 14
  167.06094 16.0 3
  169.03114 16.0 3
  172.04128 18.0 4
  176.81819 17.0 3
  178.51375 16.0 3
  179.04788 32.0 6
  180.05571 67.0 13
  182.90567 19.0 4
  193.9805 16.0 3
  194.04042 19.0 4
  195.04144 354.0 71
  195.0491 139.0 28
  196.0401 16.0 3
  196.04834 28.0 6
  197.02203 16.0 3
  197.04521 16.0 3
  207.03432 17.0 3
  207.05261 18.0 4
  208.05499 25.0 5
  209.06401 16.0 3
  211.02904 16.0 3
  211.03979 73.0 15
  212.03613 32.0 6
  223.0125 38.0 8
  223.03009 59.0 12
  223.04103 343.0 69
  223.31958 24.0 5
  224.03827 48.0 10
  224.04811 22.0 4
  225.04672 26.0 5
  228.60379 16.0 3
  239.02094 16.0 3
  239.03168 76.0 15
  240.03488 46.0 9
  248.48024 18.0 4
  249.02936 16.0 3
  250.02905 22.0 4
  251.03389 4992.0 999
  252.03784 734.0 147
  253.03267 36.0 7
  253.04633 57.0 11
  254.04047 20.0 4
  267.0318 16.0 3
  268.60883 20.0 4
  269.04367 2808.0 562
//