ACCESSION: MSBNK-Osaka_MCHRI-MCH00014
RECORD_TITLE: Sinapic acid; MALDI-TOF; MS; Neg
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] MCH00014.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 NEGATIVE
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$SPLASH: splash10-006t-0190800000-c2484af3c4f1668aaf6b
PK$ANNOTATION: m/z ion
  209.05 [M-CH3]-
  223.06 [M-H]-
  447.13 [2M-H]-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  112.977759 5686 182
  205.053323 927 30
  208.041128 756 24
  209.047199 3846 123
  222.05385 917 29
  223.0601 31255 999
  224.063833 4751 152
  225.068019 904 29
  270.953869 897 29
  272.961627 1003 32
  417.124108 1266 40
  447.12857 31196 997
  448.133088 8353 267
  449.137152 3322 106
  671.1778 1163 37
  673.200866 889 28
//