ACCESSION: MSBNK-KWR-KW106602
RECORD_TITLE: methylcinnamate; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1066

CH$NAME: methylcinnamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₀O₂
CH$EXACT_MASS: 162.0681
CH$SMILES: O=C(OC)C=Cc(cccc1)c1
CH$IUPAC: InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3
CH$LINK: CAS 103-26-4
CH$LINK: PUBCHEM CID:7644
CH$LINK: INCHIKEY CCRCUPLGCSFEDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7361
CH$LINK: COMPTOX DTXSID6042151

AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 20.119 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 131.049
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0754
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-001i-0900000000-c749939df1527a03fa65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0595 C4H9O2+ 1 89.0597 -2.55
  103.054 C8H7+ 1 103.0542 -2.27
  107.0702 C4H11O3+ 1 107.0703 -0.96
  121.065 C8H9O+ 1 121.0648 1.87
  131.049 C9H7O+ 1 131.0491 -1.11
  135.0803 C9H11O+ 1 135.0804 -1.33
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  89.0595 1086 9
  103.054 1238.2 11
  107.0702 1064.2 9
  121.065 969.1 8
  131.049 109180 999
  135.0803 435.9 3
//