MassBank Record: KO000466



 Chlorogenic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000466
RECORD_TITLE: Chlorogenic acid; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 353 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0009000000-0b3427977e0c1f9d6a75 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 58.900 39604.0 1 135.000 64356.5 1 144.800 19802.0 1 173.300 361386.5 5 179.200 262376.5 4 191.100 3732677.0 52 207.300 143564.5 2 242.800 19802.0 1 271.200 19802.0 1 284.700 19802.0 1 293.400 94059.5 1 307.600 39604.0 1 309.800 24752.5 1 353.500 71341655.5 999 //