MassBank Record: FIO00060



 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: FIO00060
RECORD_TITLE: Emodin; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (2013.03.13)
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_pos_40eV_CB000015.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 CH$LINK: INCHIKEY RHMXXJGYXNZAPX-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID5025231
AC$INSTRUMENT: maXis (Bruker Daltonics) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 197.059500 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-002b-0940000000-780c17885ad8db4f5a18 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 115.054300 628.000000 65 135.044000 537.000000 56 137.023500 300.000000 31 141.069900 2568.000000 268 142.073300 283.000000 30 145.064800 534.000000 56 151.054200 151.000000 16 152.062000 101.000000 11 155.049300 272.000000 28 159.080300 105.000000 11 168.056600 299.000000 31 169.064700 4029.000000 420 170.067900 442.000000 46 173.059500 1333.000000 139 174.063100 148.000000 15 179.049500 153.000000 16 183.043900 217.000000 23 187.038600 135.000000 14 196.052000 121.000000 13 197.059500 9580.000000 999 198.062900 1201.000000 125 201.054300 1058.000000 110 202.058000 128.000000 13 203.070100 100.000000 10 225.054300 5130.000000 535 226.057800 662.000000 69 229.049400 1081.000000 113 230.053400 139.000000 14 243.064800 219.000000 23 253.049700 277.000000 29 271.060100 3354.000000 350 272.063100 532.000000 55 //

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