MassBank Record: RP017403



 Sinapinic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP017403
RECORD_TITLE: Sinapinic acid; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$SPLASH: splash10-0006-9200000000-9b9e55b9fd367c130e9a PK$NUM_PEAK: 69 PK$PEAK: m/z int. rel.int. 53.0382 272 2 62.0149 368 2 66.0418 3120 23 76.0302 12060 92 77.0379 16634 127 79.0174 746 5 79.0535 10184 77 80.0615 3968 30 81.0329 820 6 81.0652 242 1 82.0408 416 3 88.0306 290 2 89.0381 21684 165 90.046 11038 84 91.0537 130736 999 92.0255 708 5 92.0573 7186 54 93.0333 5268 40 94.0407 1580 12 95.0489 7538 57 96.0527 384 2 101.038 2398 18 102.0456 620 4 103.0543 1260 9 104.0256 4016 30 105.0328 1940 14 105.0438 1078 8 106.0403 592 4 107.0488 3062 23 108.021 144 1 108.0569 1224 9 109.028 136 1 110.0363 456 3 111.0441 220 1 117.0333 1678 12 118.0414 7652 58 119.0488 9278 70 120.0525 696 5 121.0286 3604 27 123.0431 478 3 125.0221 294 2 129.0442 634 4 132.0203 1082 8 133.0293 350 2 134.0364 528 4 135.0439 1448 11 136.053 434 3 138.0305 192 1 140.0468 272 2 145.0274 276 2 146.035 584 4 147.0074 152 1 147.044 2310 17 148.0475 274 2 149.0226 11456 87 150.0276 1174 8 153.0538 224 1 157.0399 212 1 162.0313 416 3 163.0382 1086 8 164.0468 1672 12 173.0222 166 1 174.0305 178 1 177.0183 1744 13 178.022 308 2 179.0709 440 3 180.0781 154 1 191.0356 244 1 192.041 992 7 //