ACCESSION: MSBNK-RIKEN-PR309175
RECORD_TITLE: G(8-O-4)FA sulfate; 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$NAME: G(8-O-4)FA sulfate
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₂₀H₂₂O₁₁S
CH$EXACT_MASS: 470.45
CH$SMILES: O=C(O)C=CC=2C=CC(OC(CO)C(OS(=O)(=O)O)C1=CC=C(O)C(OC)=C1)=C(OC)C=2
CH$IUPAC: InChI=1S/C20H22O11S/c1-28-16-10-13(5-6-14(16)22)20(31-32(25,26)27)18(11-21)30-15-7-3-12(4-8-19(23)24)9-17(15)29-2/h3-10,18,20-22H,11H2,1-2H3,(H,23,24)(H,25,26,27)
CH$LINK: INCHIKEY DYRUQHNXUJVUOG-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 3.67
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 469.0801

PK$SPLASH: splash10-014i-0931800000-48ae2b93c29803b8f1a7
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  134.04129 52.0 57
  135.03893 20.0 22
  136.04401 20.0 22
  149.01567 18.0 20
  149.02626 24.0 26
  149.05493 21.0 23
  149.06427 18.0 20
  150.02589 42.0 46
  150.0376 63.0 69
  151.03215 40.0 44
  158.54227 23.0 25
  163.04567 18.0 20
  165.04401 38.0 42
  165.05504 234.0 256
  166.37653 19.0 21
  179.04465 23.0 25
  182.03847 20.0 22
  193.04956 194.0 213
  194.04462 29.0 32
  194.05501 44.0 48
  195.05276 18.0 20
  195.06343 19.0 21
  195.07288 43.0 47
  196.06018 19.0 21
  239.07439 19.0 21
  244.99823 36.0 39
  245.01778 159.0 174
  246.01071 39.0 43
  255.11264 18.0 20
  259.02203 20.0 22
  260.02496 21.0 23
  281.99942 19.0 21
  282.09229 37.0 41
  283.08795 22.0 24
  284.09888 22.0 24
  297.07996 28.0 31
  341.11145 61.0 67
  341.12704 20.0 22
  342.08994 18.0 20
  342.12 21.0 23
  391.13544 20.0 22
  409.59 20.0 22
  469.08466 912.0 999
  469.12192 36.0 39
//