ACCESSION: MSBNK-Osaka_MCHRI-MCH00015
RECORD_TITLE: Sinapic acid; MALDI-TOF; MS; Pos
DATE: 2016.01.19 (Created 2010.10.06, modified 2011.05.11)
AUTHORS: Wada Y, Osaka Medical Center for Maternal and Child Health
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] MCH00015.jpg

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: Natural Product
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$INSTRUMENT: Voyager DE-PRO, Applied Biosystems
AC$INSTRUMENT_TYPE: MALDI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: LASER UV 337 nm nitrogen lazer, 20 Hz, 10 nsec
AC$MASS_SPECTROMETRY: SAMPLE_DRIPPING 10 mg/mL
AC$CHROMATOGRAPHY: SOLVENT 50% acetonitrile

PK$SPLASH: splash10-0a6r-0090000000-538c48c61575de9e44b1
PK$ANNOTATION: m/z ion
  207.07 [M+H-H2O]+
  225.07 [M+H]+
  431.13 [2M+H-H2O]+
  449.14 [2M+H]+
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  167.065538 3038 36
  179.070634 3572 42
  193.075064 2159 26
  207.06505 84534 999
  208.06696 24054 284
  209.074054 3527 42
  223.062317 5654 67
  224.072342 28769 340
  225.074853 55127 651
  226.080642 11274 133
  227.083367 1742 21
  237.074758 3072 36
  239.094458 1949 23
  247.055725 2800 33
  288.292868 3190 38
  358.165778 1920 23
  386.146004 1771 21
  387.134701 5279 62
  388.144932 1830 22
  389.137733 1754 21
  431.131762 3240 38
  449.136053 2606 31
  471.127596 1859 22
//