MassBank Record: KW106602



 methylcinnamate; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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