ACCESSION: MSBNK-RIKEN-PR303438
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$SPLASH: splash10-004i-0900000000-06f60e961204d7596dea
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  115.96293 8.0 8
  145.01277 9.0 9
  145.02942 168.0 168
  146.03519 11.0 11
  146.35269 7.0 7
  148.05273 8.0 8
  154.99475 23.0 23
  155.97205 12.0 12
  163.56758 8.0 8
  177.03586 27.0 27
  177.05544 1000.0 999
  177.09398 20.0 20
  177.68011 8.0 8
  178.03748 9.0 9
  178.04564 18.0 18
  178.05606 46.0 46
  178.06253 54.0 54
  178.21855 8.0 8
  179.02502 15.0 15
  179.06085 8.0 8
  179.8763 8.0 8
  180.11905 11.0 11
  180.99779 8.0 8
  193.08932 12.0 12
  194.05891 119.0 119
  195.06105 113.0 113
  195.06833 52.0 52
  195.11165 24.0 24
//