ACCESSION: MSBNK-BGC_Munich-RP011102
RECORD_TITLE: Methyl trans-cinnamic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 111

CH$NAME: Methyl trans-cinnamic acid
CH$NAME: 4-Methylcinnamic acid
CH$NAME: (E)-3-(4-methylphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₀O₂
CH$EXACT_MASS: 162.0681
CH$SMILES: Cc1ccc(cc1)/C=C/C(=O)O
CH$IUPAC: InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
CH$LINK: CAS 940-61-4
CH$LINK: PUBCHEM CID:731767
CH$LINK: INCHIKEY RURHILYUWQEGOS-VOTSOKGWSA-N
CH$LINK: CHEMSPIDER 639286

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.849 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0752
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0ue9-1900000000-1bac536a21b155ea3ae6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0384 50 13
  70.0048 60 15
  77.0381 214 56
  88.0754 724 191
  95.0498 110 29
  103.054 3780 999
  105.0446 40 10
  121.061 126 33
  122.0691 56 14
  128.9962 42 11
  131.0483 2254 595
//