ACCESSION: MSBNK-Keio_Univ-KO001824
RECORD_TITLE: Sinapic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0002-1900000000-3e127fbdcf11519a02f3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  59.100 1519803.5 231
  74.700 19802.0 3
  89.000 59406.0 9
  90.800 44554.5 7
  92.800 108911.0 17
  117.000 118812.0 18
  117.500 29703.0 5
  119.000 69307.0 11
  121.100 1381189.5 210
  131.900 113861.5 17
  134.000 19802.0 3
  135.100 311881.5 47
  138.700 14851.5 2
  141.100 49505.0 8
  144.500 24752.5 4
  146.100 14851.5 2
  146.900 94059.5 14
  149.100 6584165.0 999
  163.200 524753.0 80
  163.900 1099011.0 167
  164.900 222772.5 34
  193.100 1737625.5 264
  207.900 267327.0 41
  223.400 173267.5 26
//