ACCESSION: MSBNK-CASMI_2016-SM821404
RECORD_TITLE: 4-Methoxycinnamic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8214

CH$NAME: 4-Methoxycinnamic acid
CH$NAME: (E)-3-(4-methoxyphenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.06299
CH$SMILES: COC1=CC=C(\C=C\C(O)=O)C=C1
CH$IUPAC: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
CH$LINK: CAS 943-89-5
CH$LINK: CHEBI 48541
CH$LINK: PUBCHEM CID:699414
CH$LINK: INCHIKEY AFDXODALSZRGIH-QPJJXVBHSA-N
CH$LINK: CHEMSPIDER 609479
CH$LINK: COMPTOX DTXSID1046059

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.637 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03di-0900000000-2c4cab05840440c8ef92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0388 C6H5+ 1 77.0386 2.7
  79.0543 C6H7+ 1 79.0542 0.34
  90.0464 C7H6+ 1 90.0464 -0.49
  91.0543 C7H7+ 1 91.0542 0.75
  94.0414 C6H6O+ 1 94.0413 0.36
  95.0491 C6H7O+ 1 95.0491 -0.85
  103.0542 C8H7+ 1 103.0542 0.05
  105.0699 C8H9+ 1 105.0699 0.05
  109.0648 C7H9O+ 1 109.0648 0.42
  118.0413 C8H6O+ 1 118.0413 -0.04
  132.0684 C8H8N2+ 1 132.0682 1.32
  133.0648 C9H9O+ 1 133.0648 0.05
  137.0597 C8H9O2+ 1 137.0597 0.26
  146.0362 C9H6O2+ 1 146.0362 -0.29
  146.9949 C7HNO3+ 1 146.9951 -1.63
  161.0597 C10H9O2+ 1 161.0597 -0.07
  179.0704 C10H11O3+ 1 179.0703 0.6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0388 17929.8 1
  79.0543 211035 17
  90.0464 31550.3 2
  91.0543 19654.1 1
  94.0414 13452.5 1
  95.0491 30372.9 2
  103.0542 227850.1 19
  105.0699 203057.1 17
  109.0648 61195.5 5
  118.0413 352911 29
  132.0684 15441.1 1
  133.0648 3610932 304
  137.0597 88651.3 7
  146.0362 15139.5 1
  146.9949 21871.1 1
  161.0597 11865142 999
  179.0704 161281.8 13
//