MassBank Record: KO002579



 Chlorogenic 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: KO002579
RECORD_TITLE: Chlorogenic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 355 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-9847301060b85490005a PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 84.300 34653.5 11 84.500 9901.0 3 96.800 29703.0 9 102.700 24752.5 8 104.800 19802.0 6 106.800 14851.5 5 130.200 529703.5 167 135.000 99010.0 31 145.100 217822.0 69 147.100 79208.0 25 163.200 3173270.5 999 180.800 44554.5 14 191.100 39604.0 12 208.900 14851.5 5 213.500 34653.5 11 217.700 19802.0 6 227.600 14851.5 5 233.200 19802.0 6 355.800 29703.0 9 //