ACCESSION: MSBNK-Keio_Univ-KO000467
RECORD_TITLE: Chlorogenic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0006-0901000000-e3869338c5312cfd01a2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.800 69307.0 2
  92.900 39604.0 1
  134.900 980199.0 23
  136.700 79208.0 2
  153.100 24752.5 1
  154.900 198020.0 5
  161.000 480198.5 11
  171.100 19802.0 1
  173.200 5371292.5 126
  174.900 14851.5 1
  179.000 8900999.0 208
  191.200 42737666.5 999
  193.500 54455.5 1
  202.700 24752.5 1
  207.200 39604.0 1
  217.100 59406.0 1
  236.700 29703.0 1
  243.500 54455.5 1
  271.100 29703.0 1
  285.000 39604.0 1
  293.300 64356.5 2
  307.500 69307.0 2
  353.400 9470306.5 221
//