ACCESSION: MSBNK-RIKEN-PR309329
RECORD_TITLE: Diferuloyl glycerol; 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$NAME: Diferuloyl glycerol
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₂₃H₂₄O₉
CH$EXACT_MASS: 444.436
CH$SMILES: O=C(OCC(O)COC(=O)C=CC=1C=CC(O)=C(OC)C=1)C=CC=2C=CC(O)=C(OC)C=2
CH$IUPAC: InChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-13-17(24)14-32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3
CH$LINK: INCHIKEY PATJZXBBUQEFOY-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 6.34
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 443.1347

PK$SPLASH: splash10-0006-0910700000-015c3d0999de8bcb5a27
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  89.03597 16.0 15
  117.0369 16.0 15
  134.03658 233.0 218
  135.03667 16.0 15
  136.01608 18.0 17
  147.04352 18.0 17
  148.05426 22.0 21
  149.06128 48.0 45
  150.06239 18.0 17
  159.04344 17.0 16
  160.00609 20.0 19
  160.02396 32.0 30
  160.05235 24.0 22
  161.01637 71.0 66
  162.84514 20.0 19
  169.5811 18.0 17
  173.04565 39.0 36
  175.03741 34.0 32
  177.02136 16.0 15
  179.02068 20.0 19
  192.03891 16.0 15
  193.05099 471.0 440
  193.06764 16.0 15
  194.05237 39.0 36
  204.04492 64.0 60
  207.06236 53.0 49
  207.07178 16.0 15
  208.06581 37.0 35
  211.1384 19.0 18
  234.0529 67.0 63
  249.07822 18.0 17
  443.13394 1070.0 999
  443.2384 16.0 15
//