MassBank Record: RP017401



 Sinapinic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017401
RECORD_TITLE: Sinapinic acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 174

CH$NAME: Sinapinic acid CH$NAME: SINAPIC ACID CH$NAME: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C11H12O5 CH$EXACT_MASS: 224.0685 CH$SMILES: COc1cc(cc(c1O)OC)/C=C/C(=O)O CH$IUPAC: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ CH$LINK: CAS 530-59-6 CH$LINK: CHEBI 15714 CH$LINK: KEGG C00482 CH$LINK: PUBCHEM CID:637775 CH$LINK: INCHIKEY PCMORTLOPMLEFB-ONEGZZNKSA-N CH$LINK: CHEMSPIDER 553361
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.156 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 207.0644 MS$FOCUSED_ION: PRECURSOR_M/Z 225.0757 MS$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$SPLASH: splash10-0a4i-0190000000-1ab1a25c7ff02723ce56 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 119.0481 522 1 147.0437 2108 6 149.0596 508 1 155.0708 436 1 175.0385 36850 107 176.042 2376 6 181.0863 878 2 183.0651 6230 18 184.0677 462 1 192.0412 2192 6 193.0494 2042 5 207.0645 341128 999 208.0682 41018 120 209.0436 1042 3 223.0592 1242 3 224.0674 4580 13 225.0753 49698 145 //