ACCESSION: MSBNK-Keio_Univ-KO008922
RECORD_TITLE: Chlorogenic acid; LC-ESI-IT; MS2; m/z: 355; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 355
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-171807e7335078446f91
PK$ANNOTATION: m/z struct. num formula mass
  163.0 1 1 C9H7O3 163.03952
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  103.0 7.63 1
  107.0 241.83 2
  109.0 9.00 1
  110.0 7.46 1
  114.0 56.98 1
  117.0 988.84 8
  129.1 30.04 1
  130.1 30.17 1
  134.0 82.57 1
  135.1 1231.01 9
  139.3 25.37 1
  145.0 3172.74 24
  146.0 65.07 1
  147.1 16.29 1
  150.9 5.60 1
  155.2 27.71 1
  156.0 5.69 1
  157.0 12.20 1
  158.2 6.46 1
  162.1 60.44 1
  163.0 131521.99 999
  163.8 32.29 1
  164.8 82.68 1
  165.7 6.60 1
  169.1 48.37 1
  169.9 10.26 1
  171.1 8.97 1
  172.1 23.23 1
  173.9 11.23 1
  177.1 11.94 1
  179.0 39.35 1
  180.1 20.15 1
  181.1 102.22 1
  186.1 27.26 1
  187.1 28.86 1
  193.1 110.78 1
  194.9 14.06 1
  197.9 11.75 1
  201.2 7.11 1
  203.0 35.80 1
  204.2 12.23 1
  205.0 21.40 1
  211.0 27.49 1
  220.2 49.97 1
  223.1 35.46 1
  226.0 15.23 1
  227.9 4.57 1
  228.9 3.66 1
  231.1 7.49 1
  235.1 3.54 1
  242.0 18.89 1
  245.0 99.50 1
  250.0 17.40 1
  251.0 42.32 1
  252.2 7.20 1
  255.0 19.69 1
  265.9 33.74 1
  269.0 472.59 4
  275.2 7.49 1
  276.9 11.34 1
  281.2 18.00 1
  285.1 162.57 1
  290.0 3.80 1
  291.1 19.46 1
  293.0 75.80 1
  293.9 29.20 1
  295.2 25.69 1
  299.2 18.23 1
  309.1 43.61 1
  312.1 11.86 1
  314.4 18.29 1
  315.4 7.60 1
  319.1 6.06 1
  320.0 25.31 1
  322.5 23.23 1
  323.2 38.00 1
  326.9 144.10 1
  329.9 23.14 1
  336.0 5.51 1
  337.2 592.05 4
  338.2 7.23 1
  339.1 16.06 1
  347.4 5.34 1
  349.1 18.89 1
  350.0 3.63 1
  351.7 10.91 1
  353.1 14.43 1
  354.4 240.90 2
  355.2 318.46 2
  356.0 19.03 1
  365.4 13.43 1
  369.9 46.46 1
  370.9 8.92 1
  374.1 7.37 1
  380.1 7.26 1
  382.5 74.18 1
  390.9 1840.66 14
  392.0 388.99 3
  393.2 73.47 1
  397.2 11.98 1
  398.9 9.18 1
  400.0 227.86 2
  401.0 13.86 1
//