ACCESSION: MSBNK-Keio_Univ-KO001825
RECORD_TITLE: Sinapic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00dl-3900000000-d41ed2853570e017a98c
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  59.200 1153466.5 324
  65.000 79208.0 22
  75.000 39604.0 11
  79.200 34653.5 10
  89.300 99010.0 28
  90.900 69307.0 19
  93.200 1430694.5 402
  104.200 118812.0 33
  104.900 34653.5 10
  117.200 24752.5 7
  117.900 24752.5 7
  121.200 3559409.5 999
  131.600 34653.5 10
  132.300 39604.0 11
  135.200 207921.0 58
  147.700 103960.5 29
  149.100 1529704.5 429
  162.800 69307.0 19
  163.400 34653.5 10
  165.400 277228.0 78
  193.100 480198.5 135
  208.100 9901.0 3
//