MassBank Record: RP016702



 Caffeic acid; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016702
RECORD_TITLE: Caffeic acid; LC-ESI-QTOF; MS2; CE: 20; 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 167

CH$NAME: Caffeic acid CH$NAME: (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C9H8O4 CH$EXACT_MASS: 180.0423 CH$SMILES: O=C(O)\C=C\c1cc(O)c(O)cc1 CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ CH$LINK: CAS 331-39-5 CH$LINK: CHEBI 16433 CH$LINK: KEGG C01481 CH$LINK: PUBCHEM CID:689043 CH$LINK: INCHIKEY QAIPRVGONGVQAS-DUXPYHPUSA-N CH$LINK: CHEMSPIDER 600426
AC$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 2.706 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.0384 MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 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: splash10-03di-2900000000-1f72f66e5b730373d5bc PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 55.0179 42 1 61.0392 74 2 62.0155 44 1 65.038 464 17 66.0421 88 3 68.0581 78 2 68.9971 494 18 77.0379 822 30 79.0538 1592 59 81.0337 202 7 83.0494 162 6 89.038 4648 174 90.0181 42 1 90.0421 378 14 91.0543 526 19 94.0003 54 2 95.049 1294 48 105.0338 662 24 105.0455 122 4 105.9778 98 3 107.0486 1468 55 108.0524 226 8 111.0445 184 6 115.029 42 1 115.0415 78 2 117.0332 2764 104 118.037 130 4 123.0403 74 2 124.0041 36 1 128.0097 50 1 132.0216 36 1 133.0293 440 16 133.0525 74 2 135.0434 3580 134 136.0262 116 4 136.0477 246 9 139.036 146 5 141.0046 40 1 145.0276 5202 195 146.0321 690 25 147.0323 82 3 147.0399 52 1 148.0028 38 1 151.0399 132 4 158.0461 40 1 163.0384 26548 999 164.0423 2242 84 179.0324 314 11 179.0459 42 1 //