ACCESSION: MSBNK-Keio_Univ-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: 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 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
//