ACCESSION: MSBNK-RIKEN-PR302368
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$SPLASH: splash10-0006-0910000000-95b78f686b3bc00b5b58
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  79.05521 30.0 30
  89.03753 26.0 26
  91.05524 23.0 23
  93.06171 25.0 25
  102.04469 42.0 42
  103.05557 55.0 55
  105.02547 26.0 26
  105.03043 14.0 14
  117.03226 23.0 23
  118.03705 32.0 32
  118.04274 35.0 35
  119.02271 32.0 32
  119.04259 36.0 36
  119.05052 86.0 86
  120.05419 17.0 17
  123.04556 17.0 17
  129.03174 14.0 14
  132.05251 17.0 17
  133.03172 22.0 22
  133.06015 17.0 17
  147.03334 14.0 14
  147.04828 30.0 30
  148.04272 15.0 15
  148.04802 39.0 39
  148.05646 68.0 68
  149.06285 42.0 42
  160.0528 71.0 71
  162.70961 19.0 19
  163.07336 225.0 225
  163.08235 89.0 89
  176.04619 25.0 25
  176.05418 20.0 20
  177.03595 14.0 14
  179.02634 21.0 21
  191.03267 22.0 22
  191.05162 61.0 61
  191.0703 1000.0 999
  191.59064 22.0 22
  192.06111 38.0 38
  192.07512 20.0 20
  193.04851 21.0 21
  193.08029 20.0 20
  207.1732 17.0 17
  208.0351 19.0 19
  208.04886 17.0 17
  208.07509 228.0 228
  209.05489 34.0 34
  209.07509 37.0 37
  209.08455 17.0 17
//