ACCESSION: MSBNK-RIKEN-PR302436
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$SPLASH: splash10-0006-0910000000-53323556e66e1cf30fa9
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  78.02869 16.0 16
  90.04842 13.0 13
  91.05331 44.0 44
  92.02442 13.0 13
  103.033 19.0 19
  103.04729 14.0 14
  104.06106 19.0 19
  104.07427 13.0 13
  105.02836 15.0 15
  105.03549 13.0 13
  106.07395 18.0 18
  107.04563 13.0 13
  107.08382 13.0 13
  119.04684 11.0 11
  122.07599 13.0 13
  125.06178 13.0 13
  132.02859 13.0 13
  133.0229 49.0 49
  135.07779 39.0 39
  137.05769 33.0 33
  148.05208 373.0 373
  149.05675 52.0 52
  151.03957 11.0 11
  153.05147 23.0 23
  158.03642 23.0 23
  159.03831 20.0 20
  163.06714 15.0 15
  163.07877 186.0 186
  164.05927 14.0 14
  164.07625 15.0 15
  164.09044 11.0 11
  167.054 13.0 13
  167.07159 32.0 32
  168.07545 14.0 14
  171.14508 17.0 17
  176.03711 37.0 37
  177.04881 13.0 13
  177.05661 19.0 19
  180.0679 15.0 15
  190.09262 29.0 29
  191.05043 23.0 23
  191.07053 1000.0 999
  192.04236 18.0 18
  192.07068 196.0 196
  208.07077 13.0 13
  209.06497 69.0 69
  209.08253 418.0 418
//