MassBank Record: KO000469

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Chlorogenic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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.
  56.9 24752.5 1.0
  59.0 123762.0 5.0
  60.9 14851.5 1.0
  66.8 79208.0 3.0
  71.2 143564.0 6.0
  81.2 49505.0 2.0
  83.2 103960.0 4.0
  83.6 19802.0 1.0
  85.0 1173270.0 46.0
  86.8 400990.0 16.0
  93.0 1396040.0 55.0
  96.4 39604.0 2.0
  99.1 74257.5 3.0
  107.5 74257.5 3.0
  109.3 89109.0 3.0
  111.2 668318.0 26.0
  127.0 589110.0 23.0
  129.0 94059.5 4.0
  133.9 202970.0 8.0
  135.2 7509910.0 295.0
  137.0 297030.0 12.0
  145.4 49505.0 2.0
  150.2 19802.0 1.0
  152.9 39604.0 2.0
  155.2 222772.0 9.0
  161.3 574258.0 23.0
  162.9 39604.0 2.0
  171.0 158416.0 6.0
  173.3 1707920.0 67.0
  174.7 19802.0 1.0
  179.1 2935650.0 115.0
  180.0 24752.5 1.0
  190.5 94059.5 4.0
  191.2 2.54703E7 999.0
  192.5 24752.5 1.0
  246.2 24752.5 1.0
  292.9 19802.0 1.0
//