ACCESSION: MSBNK-Keio_Univ-KO001826
RECORD_TITLE: Sinapic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S028

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
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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 223
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-006x-9600000000-668bfef76d2c29514216
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.300 49505.0 28
  59.000 702971.0 392
  64.800 113861.5 63
  68.700 19802.0 11
  74.900 64356.5 36
  77.000 34653.5 19
  78.700 19802.0 11
  93.200 1792081.0 999
  104.100 89109.0 50
  105.900 9901.0 6
  121.100 1762378.0 982
  134.200 64356.5 36
  148.700 138614.0 77
//