ACCESSION: MSBNK-RIKEN-PR309330
RECORD_TITLE: Feruloylguaiacyl hexoside; 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$NAME: Feruloylguaiacyl hexoside
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₂₃H₂₆O₁₁
CH$EXACT_MASS: 478.45
CH$SMILES: COC1=C(O)C=CC(OC2OC(CO)C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)C2O)=C1
CH$IUPAC: InChI=1S/C23H26O11/c1-30-16-9-12(3-6-14(16)25)4-8-19(27)34-22-18(11-24)33-23(21(29)20(22)28)32-13-5-7-15(26)17(10-13)31-2/h3-10,18,20-26,28-29H,11H2,1-2H3/b8-4+
CH$LINK: INCHIKEY HULDVRYZOFHPLX-XBXARRHUSA-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 4.07
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 477.1397

PK$SPLASH: splash10-002g-1900200000-12017ec4ca386ad64e40
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  95.95044 21.0 94
  95.95593 33.0 147
  96.96187 148.0 660
  134.03958 70.0 312
  134.05037 19.0 85
  149.06129 20.0 89
  150.02959 55.0 245
  150.04086 20.0 89
  150.0623 23.0 103
  151.03362 20.0 89
  164.0484 21.0 94
  165.04802 61.0 272
  166.0627 23.0 103
  171.06192 30.0 134
  178.02499 46.0 205
  178.03073 18.0 80
  178.04094 19.0 85
  179.02612 20.0 89
  193.05177 224.0 999
  194.04927 69.0 308
  194.06068 30.0 134
  195.06348 20.0 89
  195.07265 61.0 272
  196.0629 44.0 196
  196.08556 27.0 120
  250.06438 26.0 116
  253.08928 21.0 94
  353.09485 20.0 89
  389.11877 36.0 161
  389.13629 18.0 80
  390.12958 19.0 85
  446.05286 18.0 80
  448.06381 19.0 85
  477.06067 55.0 245
  477.07028 24.0 107
  477.12402 37.0 165
  477.14557 73.0 326
//