ACCESSION: MSBNK-Keio_Univ-KO000470
RECORD_TITLE: Chlorogenic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-000f-3900000000-b31b5104a7272506df29
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  44.900 94059.5 10
  58.600 49505.0 5
  59.000 301980.5 32
  67.100 193069.5 21
  69.100 54455.5 6
  71.000 183168.5 20
  72.900 94059.5 10
  78.800 138614.0 15
  80.900 207921.0 22
  82.800 287129.0 31
  85.200 3519805.5 377
  87.100 519802.5 56
  91.400 59406.0 6
  93.200 2346537.0 251
  97.400 138614.0 15
  98.900 242574.5 26
  100.700 34653.5 4
  106.900 262376.5 28
  107.800 59406.0 6
  109.200 232673.5 25
  111.200 589109.5 63
  113.000 128713.0 14
  115.000 39604.0 4
  116.800 74257.5 8
  126.800 1014852.5 109
  129.100 79208.0 8
  133.000 425743.0 46
  133.800 836634.5 90
  135.100 6638620.5 711
  137.000 272277.5 29
  142.700 24752.5 3
  145.100 34653.5 4
  152.600 49505.0 5
  155.100 113861.5 12
  161.000 425743.0 46
  170.900 198020.0 21
  172.900 534654.0 57
  179.300 336634.0 36
  191.200 9331692.5 999
//