ACCESSION: MSBNK-BGC_Munich-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$NAME: Sinapic acid
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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
//