ACCESSION: MSBNK-RIKEN-PR302460
RECORD_TITLE: 3,5-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$NAME: 3,5-Dimethoxycinnamic acid
CH$COMPOUND_CLASS: Coumaric acids and derivatives
CH$FORMULA: C₁₁H₁₂O₄
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=CC(\C=C\C(O)=O)=CC(OC)=C1
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b4-3+
CH$LINK: INCHIKEY VLSRUFWCGBMYDJ-ONEGZZNKSA-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 6.255483
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$SPLASH: splash10-0006-0920000000-eb764deb3dddfe3e7734
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  55.01673 18.0 18
  91.04575 23.0 23
  91.05511 16.0 16
  92.06438 17.0 17
  105.03233 15.0 15
  117.03063 16.0 16
  119.04664 72.0 72
  120.05326 23.0 23
  120.06293 14.0 14
  125.06013 13.0 13
  133.03207 16.0 16
  133.06409 17.0 17
  135.07855 45.0 45
  137.06177 33.0 33
  138.06342 28.0 28
  148.01331 22.0 22
  148.04805 205.0 205
  148.05794 80.0 80
  149.05493 12.0 12
  150.06332 12.0 12
  161.04724 18.0 18
  162.07175 31.0 31
  163.06203 43.0 43
  163.07329 119.0 119
  163.08612 19.0 19
  164.08235 12.0 12
  167.07359 13.0 13
  168.92197 16.0 16
  169.0775 18.0 18
  176.05382 14.0 14
  177.05196 16.0 16
  177.06136 23.0 23
  179.07253 28.0 28
  190.98366 22.0 22
  191.04837 18.0 18
  191.06963 1000.0 999
  192.07196 158.0 158
  192.08934 22.0 22
  193.0681 15.0 15
  193.07918 13.0 13
  208.07973 12.0 12
  209.06363 21.0 21
  209.08072 495.0 495
//