MassBank Record: KO001824



 Sinapic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$NAME: Sinapate CH$NAME: Sinapic acid CH$NAME: 3,5-Dimethoxy-4-hydroxycinnamic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C11H12O5 CH$EXACT_MASS: 224.06847 CH$SMILES: COc(c1)c(O)c(OC)cc(C=CC(O)=O)1 CH$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$LINK: KEGG C00482 CH$LINK: NIKKAJI J11.713G CH$LINK: PUBCHEM SID:3765
AC$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 //