MassBank Record: KO002578



 Chlorogenic acid; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002578
RECORD_TITLE: Chlorogenic acid; LC-ESI-QQ; MS2; CE:20 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 C063

CH$NAME: Chlorogenate CH$NAME: Chlorogenic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C16H18O9 CH$EXACT_MASS: 354.09508 CH$SMILES: O=C(C=Cc(c2)cc(O)c(O)c2)O[C@H](C1)[C@H](O)[C@H](O)C[C@](O)(C(O)=O)1 CH$IUPAC: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 CH$LINK: CAS 327-97-9 CH$LINK: CHEBI 16112 CH$LINK: KEGG C00852 CH$LINK: NIKKAJI J108.009A CH$LINK: PUBCHEM SID:4109
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 355 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-2573c7567968e05289b8 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 83.600 9901.0 2 116.900 14851.5 3 121.200 29703.0 7 129.200 34653.5 8 129.900 846535.5 187 147.100 99010.0 22 163.300 4514856.0 999 173.300 94059.5 21 175.200 79208.0 18 191.300 257426.0 57 209.100 173267.5 38 217.600 24752.5 5 226.500 24752.5 5 245.100 44554.5 10 249.600 39604.0 9 250.900 49505.0 11 268.800 19802.0 4 273.300 14851.5 3 293.300 94059.5 21 303.400 19802.0 4 338.600 118812.0 26 355.500 207921.0 46 //