MassBank Record: KO000467



 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: KO000467
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 NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 353 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0901000000-e3869338c5312cfd01a2 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 58.800 69307.0 2 92.900 39604.0 1 134.900 980199.0 23 136.700 79208.0 2 153.100 24752.5 1 154.900 198020.0 5 161.000 480198.5 11 171.100 19802.0 1 173.200 5371292.5 126 174.900 14851.5 1 179.000 8900999.0 208 191.200 42737666.5 999 193.500 54455.5 1 202.700 24752.5 1 207.200 39604.0 1 217.100 59406.0 1 236.700 29703.0 1 243.500 54455.5 1 271.100 29703.0 1 285.000 39604.0 1 293.300 64356.5 2 307.500 69307.0 2 353.400 9470306.5 221 //