MassBank Record: KO000470



 Chlorogenic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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 SID:4109
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 //