ACCESSION: MSBNK-RIKEN-PR302389
RECORD_TITLE: 3,4-Dimethoxycinnamic 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$NAME: 3,4-Dimethoxycinnamic acid
CH$COMPOUND_CLASS: Coumaric acids and derivatives
CH$FORMULA: C₁₁H₁₂O₄
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=C(OC)C=C(\C=C\C(O)=O)C=C1
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
CH$LINK: INCHIKEY HJBWJAPEBGSQPR-GQCTYLIASA-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 5.178967
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 209.0808353

PK$SPLASH: splash10-0006-0900000000-9dd9cb7bf1a47a54da18
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  79.04861 15.0 15
  79.05527 20.0 20
  90.05779 20.0 20
  91.05012 15.0 15
  96.96151 15.0 15
  103.05189 59.0 59
  104.0556 18.0 18
  105.0328 18.0 18
  107.05025 20.0 20
  118.0368 25.0 25
  119.04338 15.0 15
  119.05457 14.0 14
  120.04725 28.0 28
  120.05294 23.0 23
  120.06284 46.0 46
  123.03937 30.0 30
  131.04865 21.0 21
  132.03922 17.0 17
  132.05463 136.0 136
  133.0262 85.0 85
  133.04213 20.0 20
  146.03561 14.0 14
  147.04376 14.0 14
  148.04807 27.0 27
  148.05597 72.0 72
  149.05347 19.0 19
  154.79314 14.0 14
  160.0515 44.0 44
  163.07016 94.0 94
  163.07864 54.0 54
  164.07791 23.0 23
  167.07173 14.0 14
  191.04965 28.0 28
  191.07066 1000.0 999
  191.07913 358.0 358
  192.06148 26.0 26
  192.07271 106.0 106
  193.05443 15.0 15
  194.04514 14.0 14
  194.05873 29.0 29
  208.06363 36.0 36
  208.07555 107.0 107
  209.05431 77.0 77
  209.08142 34.0 34
//