MassBank Record: KO008922



 Chlorogenic acid; LC-ESI-IT; MS2; m/z: 355; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008922
RECORD_TITLE: Chlorogenic acid; LC-ESI-IT; MS2; m/z: 355; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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: O=C(C=Cc(c2)cc(O)c(O)c2)O[C@H](C1)[C@H](O)[C@H](O)C[C@](O)(C(O)=O)1 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: KEGG C00852 CH$LINK: NIKKAJI J108.009A CH$LINK: PUBCHEM 4109 CH$LINK: INCHIKEY CWVRJTMFETXNAD-JUHZACGLSA-N
AC$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 //