MassBank Record: FIO00065



 Emodin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00065
RECORD_TITLE: Emodin; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
DATE: 2016.01.19 (Created 2013.04.08)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB029_Emodin_neg_40eV_000008.txt

CH$NAME: Emodin CH$COMPOUND_CLASS: Natural Product; Polyketide CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.05282 CH$SMILES: Cc(c3)cc(c(=O)1)c(c(O)3)c(=O)c(c(O)2)c(cc(O)c2)1 CH$IUPAC: InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 CH$LINK: CAS 518-82-1 CH$LINK: CHEBI 42223 CH$LINK: KEGG C10343 CH$LINK: KNAPSACK C00000555 CH$LINK: NIKKAJI J6.587K CH$LINK: PUBCHEM 12529
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 225.055700 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0290000000-88fa3da245399884b6bc PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 153.070600 261.000000 36 154.041800 103.000000 14 157.065700 135.000000 19 169.065800 286.000000 40 171.044900 390.000000 54 179.049800 296.000000 41 180.058000 608.000000 85 181.065700 875.000000 122 182.037400 885.000000 123 183.042500 146.000000 20 185.060900 791.000000 110 195.045300 278.000000 39 196.052800 508.000000 71 197.060800 1786.000000 248 198.064000 252.000000 35 199.040500 212.000000 29 201.055300 123.000000 17 207.045100 218.000000 30 210.032300 1032.000000 144 211.035900 148.000000 21 213.055600 980.000000 136 214.059000 142.000000 20 223.040400 104.000000 14 224.047800 1207.000000 168 225.055700 7180.000000 999 226.059100 1180.000000 164 227.035100 995.000000 138 228.040000 164.000000 23 240.042600 1038.000000 144 241.050600 3562.000000 496 242.054000 570.000000 79 269.045600 4130.000000 575 270.049200 666.000000 93 271.051100 105.000000 15 //