ACCESSION: MSBNK-RIKEN-PR309396
RECORD_TITLE: Anthraquinone base + 1O, MeOH, O-Hex; 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$NAME: Anthraquinone base + 1O, MeOH, O-Hex
CH$COMPOUND_CLASS: Anthraquinones
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.382
CH$SMILES: O=C2C=4C=CC=CC=4(C(=O)C=3C=C(C(OC1OC(CO)C(O)C(O)C1(O))=CC2=3)CO)
CH$IUPAC: InChI=1S/C21H20O9/c22-7-9-5-12-13(17(25)11-4-2-1-3-10(11)16(12)24)6-14(9)29-21-20(28)19(27)18(26)15(8-23)30-21/h1-6,15,18-23,26-28H,7-8H2
CH$LINK: INCHIKEY BSYSQCIGSQBEKF-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 4.89
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 415.102

PK$SPLASH: splash10-0udr-3490000000-4f00f86a38645e873786
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  59.01224 117.0 162
  71.0099 41.0 57
  71.01463 20.0 28
  83.01452 21.0 29
  87.01249 17.0 24
  89.01103 16.0 22
  89.02056 247.0 342
  89.02642 92.0 127
  90.02274 23.0 32
  101.0218 242.0 335
  102.02614 17.0 24
  106.31979 18.0 25
  107.37906 19.0 26
  113.02215 100.0 138
  114.02665 23.0 32
  114.77629 16.0 22
  115.02679 16.0 22
  119.03342 200.0 277
  120.03636 16.0 22
  143.03011 79.0 109
  144.03871 17.0 24
  149.03488 17.0 24
  149.0405 18.0 25
  151.05789 21.0 29
  161.04564 33.0 46
  179.05812 42.0 58
  193.89258 23.0 32
  208.04694 16.0 22
  223.03856 119.0 165
  224.03766 16.0 22
  224.04971 16.0 22
  236.04993 37.0 51
  237.04988 119.0 165
  237.05902 141.0 195
  238.0591 154.0 213
  240.06442 22.0 30
  249.05486 40.0 55
  250.05241 16.0 22
  251.03517 56.0 77
  252.03598 57.0 79
  253.04753 722.0 999
  253.06989 18.0 25
  254.05357 120.0 166
  261.57468 28.0 39
  279.05457 16.0 22
  289.04666 20.0 28
  295.05795 23.0 32
  296.06613 17.0 24
  302.77542 17.0 24
  307.05325 32.0 44
  319.05661 22.0 30
  325.07397 16.0 22
  355.06927 26.0 36
  356.08176 18.0 25
  381.05478 43.0 59
//