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MassBank Record: PB006181

Chlorogenic Acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PB006181
RECORD_TITLE: Chlorogenic Acid; LC-ESI-QTOF; MS2; CE:15 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: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=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: CHEBI 16112
CH$LINK: CHEMBL CHEMBL284616
CH$LINK: CHEMSPIDER 1405788
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-7eaad1ea196caa734849
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  117.032 20.020 1
  134.032 10.010 0
  135.043 340.340 33
  136.048 30.030 2
  145.027 550.551 54
  146.030 30.030 2
  163.038 10000.000 999
  163.235 10.010 0
  163.281 10.010 0
  163.334 10.010 0
  164.041 810.811 80
  165.040 10.010 0
  180.041 10.010 0
  181.049 80.080 7
  337.089 170.170 16
  338.093 10.010 0
//

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