ACCESSION: MSBNK-RIKEN-PR302240
RECORD_TITLE: 3-Methoxycinnamic 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$NAME: 3-Methoxycinnamic acid
CH$COMPOUND_CLASS: Coumaric acids and derivatives
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.187
CH$SMILES: COC1=CC=CC(\C=C\C(O)=O)=C1
CH$IUPAC: InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
CH$LINK: INCHIKEY LZPNXAULYJPXEH-AATRIKPKSA-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 6.027566
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 179.0702706

PK$SPLASH: splash10-03di-0900000000-0edd1baf5b04f5e0ad44
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  133.06589 21.0 21
  134.06732 11.0 11
  135.02373 30.0 30
  136.94704 18.0 18
  137.05487 27.0 27
  139.82812 13.0 13
  161.02681 33.0 33
  161.05922 1000.0 999
  161.83736 12.0 12
  162.06375 66.0 66
  163.06821 12.0 12
  165.0295 11.0 11
  178.05867 29.0 29
  179.06078 24.0 24
//