ACCESSION: MSBNK-RIKEN-PR303436
RECORD_TITLE: trans-Ferulic acid; 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: registered in RIKEN PlaSMA

CH$NAME: trans-Ferulic acid
CH$COMPOUND_CLASS: Hydroxycinnamic acids
CH$FORMULA: C₁₀H₁₀O₄
CH$EXACT_MASS: 194.186
CH$SMILES: COC1=C(O)C=CC(\C=C\C(O)=O)=C1
CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
CH$LINK: INCHIKEY KSEBMYQBYZTDHS-HWKANZROSA-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 POSITIVE
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 4.239517
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 195.0651853

PK$SPLASH: splash10-004i-0900000000-aebf927930d2ec9dafdf
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  80.52229 29.0 29
  95.01676 19.0 19
  102.99989 18.0 18
  108.95803 22.0 22
  113.60563 20.0 20
  115.96564 31.0 31
  117.03218 59.0 59
  118.03635 66.0 66
  119.05247 31.0 31
  123.04168 72.0 72
  134.03975 43.0 43
  145.01064 24.0 24
  145.02614 195.0 195
  146.03409 31.0 31
  149.03242 39.0 39
  149.05537 119.0 119
  149.06299 59.0 59
  150.06616 23.0 23
  152.96382 34.0 34
  156.9679 32.0 32
  158.36459 21.0 21
  162.04187 25.0 25
  167.11349 20.0 20
  177.05568 1000.0 999
  178.05931 27.0 27
  179.05649 31.0 31
  179.06943 48.0 48
  193.04732 39.0 39
  194.04765 35.0 35
  194.06029 38.0 38
  195.06926 130.0 130
//