ACCESSION: MSBNK-RIKEN-PR309061
RECORD_TITLE: Benzoic acid + 1O, 2MeO, 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$NAME: Benzoic acid + 1O, 2MeO, O-Hex
CH$COMPOUND_CLASS: Phenolic glycosides
CH$FORMULA: C₁₅H₂₀O₁₀
CH$EXACT_MASS: 360.315
CH$SMILES: O=C(OC1OC(CO)C(O)C(O)C1(O))C=2C=C(OC)C(O)=C(OC)C=2
CH$IUPAC: InChI=1S/C15H20O10/c1-22-7-3-6(4-8(23-2)10(7)17)14(21)25-15-13(20)12(19)11(18)9(5-16)24-15/h3-4,9,11-13,15-20H,5H2,1-2H3
CH$LINK: INCHIKEY CIYLTHWUJCCASO-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 2.56
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 359.0977

PK$SPLASH: splash10-0002-0900000000-07dc06c4529e5ee71f36
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  101.01976 23.0 96
  123.00824 28.0 117
  138.02806 23.0 96
  149.05882 18.0 75
  151.03972 18.0 75
  153.0509 48.0 201
  153.05769 49.0 205
  166.99371 19.0 79
  182.01382 59.0 247
  197.0439 239.0 999
  198.04893 19.0 79
  198.05745 29.0 121
  350.81219 25.0 104
//