ACCESSION: MSBNK-Keio_Univ-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.
  70.700 14851.5 1
  85.000 103960.5 3
  86.900 74257.5 2
  92.700 336634.0 9
  109.500 44554.5 1
  111.100 326733.0 8
  127.000 44554.5 1
  129.000 34653.5 1
  133.400 39604.0 1
  134.400 59406.0 2
  135.000 3188122.0 81
  137.000 331683.5 8
  155.200 366337.0 9
  161.300 732674.0 19
  163.200 24752.5 1
  171.000 44554.5 1
  173.200 4410895.5 112
  179.200 8826741.5 224
  191.300 39302019.5 999
  243.200 44554.5 1
  265.700 29703.0 1
  353.200 69307.0 2
//