MassBank Record: PB006182



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

ACCESSION: PB006182
RECORD_TITLE: Chlorogenic Acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.11, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1901
COMMENT: CONFIDENCE: confident structure

CH$NAME: Chlorogenic Acid CH$NAME: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid CH$COMPOUND_CLASS: Natural Product; Cinnamates CH$FORMULA: C16H18O9 CH$EXACT_MASS: 354.09508 CH$SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O 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: INCHIKEY CWVRJTMFETXNAD-JUHZACGLSA-N CH$LINK: PUBCHEM CID:1794427
AC$INSTRUMENT: micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-cfada50ed67d18cf5ef9 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 117.033 70.070 6 134.032 10.010 0 135.044 920.921 91 136.046 40.040 3 145.028 1211.211 120 146.031 100.100 9 162.902 10.010 0 163.038 10000.000 999 163.247 10.010 0 163.376 10.010 0 164.041 820.821 81 165.042 10.010 0 181.047 50.050 4 337.089 50.050 4 //