ACCESSION: MSBNK-RIKEN-PR309327
RECORD_TITLE: Feruloyl Hexoside (isomer of 847); 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$NAME: Feruloyl Hexoside (isomer of 847)
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₁₆H₂₀O₉
CH$EXACT_MASS: 356.327
CH$SMILES: O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=CC(O)=C(OC)C=2
CH$IUPAC: InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3
CH$LINK: INCHIKEY JWRQVQWBNRGGPK-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 2.89
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 355.1022

PK$SPLASH: splash10-0006-0900000000-8beeea2acd99f97037c7
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  85.02737 27.0 17
  129.01991 28.0 17
  134.03156 208.0 128
  134.03973 145.0 89
  135.03781 18.0 11
  147.03766 18.0 11
  149.01624 18.0 11
  149.05252 59.0 36
  149.0627 109.0 67
  150.07005 36.0 22
  151.03249 20.0 12
  163.03952 20.0 12
  178.02663 230.0 141
  179.02818 36.0 22
  191.01614 22.0 14
  191.02484 36.0 22
  192.01964 19.0 12
  193.0491 1624.0 999
  194.05331 157.0 97
  195.05186 37.0 23
  203.02704 19.0 12
  209.03061 49.0 30
  244.03409 26.0 16
  355.06686 37.0 23
  355.09628 20.0 12
  355.1087 21.0 13
//