ACCESSION: MSBNK-Keio_Univ-KO000469
RECORD_TITLE: Chlorogenic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0006-0900000000-4438cf2b7d3dd0ca06a4
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.900 24752.5 1
  59.000 123762.5 5
  60.900 14851.5 1
  66.800 79208.0 3
  71.200 143564.5 6
  81.200 49505.0 2
  83.200 103960.5 4
  83.600 19802.0 1
  85.000 1173268.5 46
  86.800 400990.5 16
  93.000 1396041.0 55
  96.400 39604.0 2
  99.100 74257.5 3
  107.500 74257.5 3
  109.300 89109.0 3
  111.200 668317.5 26
  127.000 589109.5 23
  129.000 94059.5 4
  133.900 202970.5 8
  135.200 7509908.5 295
  137.000 297030.0 12
  145.400 49505.0 2
  150.200 19802.0 1
  152.900 39604.0 2
  155.200 222772.5 9
  161.300 574258.0 23
  162.900 39604.0 2
  171.000 158416.0 6
  173.300 1707922.5 67
  174.700 19802.0 1
  179.100 2935646.5 115
  180.000 24752.5 1
  190.500 94059.5 4
  191.200 25470322.5 999
  192.500 24752.5 1
  246.200 24752.5 1
  292.900 19802.0 1
//