ACCESSION: MSBNK-RIKEN-PR311010
RECORD_TITLE: trans-Ferulic 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: Annotation level-1

CH$NAME: trans-Ferulic acid
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₁₀H₁₀O₄
CH$EXACT_MASS: 194.186
CH$SMILES: O=C(O)C=CC1=CC=C(O)C(OC)=C1
CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
CH$LINK: INCHIKEY KSEBMYQBYZTDHS-UHFFFAOYSA-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 4.24
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 195.06519

PK$SPLASH: splash10-004i-0900000000-aebf927930d2ec9dafdf
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  80.52229 27.0 29
  95.01676 18.0 19
  102.99989 17.0 18
  108.95803 21.0 22
  113.60563 19.0 20
  115.96564 29.0 31
  117.03218 56.0 59
  118.03635 62.0 66
  119.05247 29.0 31
  123.04168 68.0 72
  134.03975 41.0 43
  145.01064 23.0 24
  145.02614 184.0 195
  146.03409 29.0 31
  149.03242 37.0 39
  149.05537 112.0 119
  149.06299 56.0 59
  150.06616 22.0 23
  152.96382 32.0 34
  156.9679 30.0 32
  158.36459 20.0 21
  162.04187 24.0 25
  167.11349 19.0 20
  177.05568 943.0 999
  178.05931 25.0 26
  179.05649 29.0 31
  179.06943 45.0 48
  193.04732 37.0 39
  194.04765 33.0 35
  194.06029 36.0 38
  195.06926 123.0 130
//