ACCESSION: MSBNK-BGC_Munich-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$NAME: Sinapic acid
CH$NAME: 3,5-dimethoxy-4-hydroxycinnamic acid
CH$NAME: 3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₁₂O₅
CH$EXACT_MASS: 224.06847
CH$SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O
CH$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$LINK: CHEMSPIDER 553361
CH$LINK: COMPTOX DTXSID40862129
CH$LINK: INCHIKEY PCMORTLOPMLEFB-ONEGZZNKSA-N
CH$LINK: KAPPAVIEW KPC00975
CH$LINK: KEGG C00482
CH$LINK: KNAPSACK C00002776
CH$LINK: NIKKAJI J11.713G
CH$LINK: PUBCHEM CID:637775

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
//