ACCESSION: MSBNK-RIKEN-PR302400
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$SPLASH: splash10-001i-1900000000-1b35c4ffab74b3ad6544
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  77.03724 180.0 180
  77.04415 105.0 105
  91.05521 756.0 755
  92.05551 128.0 128
  105.03007 140.0 140
  105.03342 297.0 297
  105.06156 116.0 116
  117.03439 174.0 174
  118.04202 180.0 180
  119.04703 134.0 134
  119.05379 174.0 174
  119.06049 128.0 128
  120.05694 145.0 145
  123.04317 157.0 157
  124.0504 116.0 116
  131.06151 128.0 128
  132.04948 99.0 99
  132.0602 1000.0 999
  133.02812 622.0 621
  133.03575 314.0 314
  139.07233 122.0 122
  145.02629 140.0 140
  146.03958 163.0 163
  147.03825 215.0 215
  147.04716 169.0 169
  148.0531 738.0 737
  149.04439 215.0 215
  153.41771 110.0 110
  159.83044 105.0 105
  160.05153 331.0 331
  163.04326 110.0 110
  163.07199 605.0 604
  163.08511 122.0 122
  176.04355 99.0 99
  176.04968 233.0 233
  191.06549 110.0 110
//