MassBank Record: RP017402



 Sinapinic 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: RP017402
RECORD_TITLE: Sinapinic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.156 min AC$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$SPLASH: splash10-056u-1930000000-ad8d8ae734a34cd48b9f PK$NUM_PEAK: 94 PK$PEAK: m/z int. rel.int. 67.0541 88 1 71.999 108 1 75.0227 98 1 77.038 808 9 78.0427 188 2 79.054 618 7 81.0696 132 1 83.0813 116 1 89.0101 130 1 89.0387 108 1 91.0539 20064 231 92.0577 860 9 93.0342 274 3 93.0697 878 10 94.0739 208 2 95.0486 1788 20 95.0603 142 1 96.0327 128 1 96.0525 252 2 97.1008 98 1 99.0096 102 1 101.0378 140 1 103.0537 2404 27 105.0297 120 1 105.0457 112 1 105.0707 182 2 106.0423 100 1 107.0486 406 4 115.0387 124 1 118.0418 440 5 119.0491 26404 304 120.0528 1916 22 121.0294 138 1 121.0641 768 8 121.0858 134 1 122.0679 140 1 123.0429 2768 31 123.9877 134 1 124.0487 352 4 126.0685 94 1 127.0275 104 1 127.0422 104 1 129.0338 184 2 131.0005 100 1 131.0486 202 2 132.0216 192 2 133.0296 274 3 134.0322 128 1 140.0469 238 2 145.0257 118 1 146.0352 398 4 147.0436 26864 309 148.0471 2656 30 149.0225 1074 12 149.0587 406 4 151.0294 114 1 151.0757 100 1 155.0699 1684 19 156.0729 124 1 157.0396 826 9 159.0187 116 1 159.0326 106 1 160.015 126 1 161.0204 198 2 162.0303 230 2 163.0384 566 6 163.0744 116 1 164.0462 2204 25 166.0265 88 1 166.0598 122 1 167.0713 156 1 168.0509 90 1 169.0014 88 1 173.0227 146 1 174.0296 780 8 175.0384 86722 999 176.042 8704 100 177.017 862 9 179.0701 3700 42 180.0731 238 2 181.0482 224 2 181.085 232 2 183.0653 2796 32 184.0679 206 2 191.0326 118 1 192.0411 39202 451 193.0465 2944 33 194.0446 284 3 195.0533 126 1 207.0648 70294 809 208.0682 7256 83 209.0435 862 9 209.069 806 9 224.0679 1950 22 //