ACCESSION: MSBNK-Keio_Univ-KO002577
RECORD_TITLE: Chlorogenic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 355
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-08fr-0927000000-708aeb0e652c03f8b1db
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  130.200 292079.5 74
  138.900 34653.5 9
  147.300 341584.5 86
  163.300 3965350.5 999
  173.300 34653.5 9
  175.100 64356.5 16
  180.800 34653.5 9
  197.000 24752.5 6
  209.000 133663.5 34
  217.100 94059.5 24
  226.200 737624.5 186
  227.000 29703.0 7
  234.500 24752.5 6
  245.600 64356.5 16
  259.200 44554.5 11
  267.300 29703.0 7
  293.000 84158.5 21
  300.300 9901.0 2
  311.500 59406.0 15
  323.300 49505.0 12
  336.800 24752.5 6
  338.700 1069308.0 269
  355.600 2856438.5 720
//