MassBank Record: KO000469



 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) \n

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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$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 //