MassBank Record: KO000468

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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)

ACCESSION: KO000468
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: 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: CAS 327-97-9
CH$LINK: CHEBI 16112
CH$LINK: CHEMBL CHEMBL284616
CH$LINK: CHEMSPIDER 1405788
CH$LINK: INCHIKEY CWVRJTMFETXNAD-JUHZACGLSA-N
CH$LINK: KEGG C00852
CH$LINK: NIKKAJI J108.009A
CH$LINK: PUBCHEM CID:1794427

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 353
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0900000000-4f7df62a909594e8dabf
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  70.7 14851.5 1.0
  85.0 103960.0 3.0
  86.9 74257.5 2.0
  92.7 336634.0 9.0
  109.5 44554.5 1.0
  111.1 326733.0 8.0
  127.0 44554.5 1.0
  129.0 34653.5 1.0
  133.4 39604.0 1.0
  134.4 59406.0 2.0
  135.0 3188120.0 81.0
  137.0 331684.0 8.0
  155.2 366337.0 9.0
  161.3 732674.0 19.0
  163.2 24752.5 1.0
  171.0 44554.5 1.0
  173.2 4410900.0 112.0
  179.2 8826740.0 224.0
  191.3 3.9302E7 999.0
  243.2 44554.5 1.0
  265.7 29703.0 1.0
  353.2 69307.0 2.0
//