ACCESSION: MSBNK-RIKEN-PR309399
RECORD_TITLE: Anthraquinone base + 2O, MeOH, O-Hex-Pen; 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$NAME: Anthraquinone base + 2O, MeOH, O-Hex-Pen
CH$COMPOUND_CLASS: Anthraquinones
CH$FORMULA: C₂₆H₂₈O₁₄
CH$EXACT_MASS: 564.496
CH$SMILES: O=C3C=5C=CC=CC=5(C(=O)C=4C(O)=C(C(OC2OC(COC1OCC(O)C(O)C1(O))C(O)C(O)C2(O))=CC3=4)CO)
CH$IUPAC: InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2
CH$LINK: INCHIKEY NVKNRXOMCYTFJF-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 4.94
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 563.1422

PK$SPLASH: splash10-0ik9-0270090000-21121ef8acba960c7068
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  85.02902 16.0 7
  89.02171 80.0 35
  90.02273 16.0 7
  101.02025 43.0 19
  101.02779 40.0 17
  102.44443 20.0 9
  108.37675 16.0 7
  113.02518 21.0 9
  131.02675 16.0 7
  131.03616 32.0 14
  138.0928 16.0 7
  140.0459 20.0 9
  143.03246 24.0 10
  149.04562 130.0 56
  150.04431 18.0 8
  151.04535 27.0 12
  161.04642 18.0 8
  191.05362 44.0 19
  191.05942 16.0 7
  192.05525 18.0 8
  250.82199 25.0 11
  251.03435 1421.0 614
  251.07228 20.0 9
  252.03065 88.0 38
  252.04163 119.0 51
  253.0452 41.0 18
  253.05634 30.0 13
  254.04581 16.0 7
  257.49542 31.0 13
  269.04486 90.0 39
  270.02411 18.0 8
  270.05341 16.0 7
  293.09769 21.0 9
  293.60745 19.0 8
  341.7363 26.0 11
  455.80627 16.0 7
  474.09537 17.0 7
  563.14154 2312.0 999
//