MassBank Record: FIO00059



 Emodin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00059
RECORD_TITLE: Emodin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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 271.059800 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0190000000-41f1d89cf454e5ae7574 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 141.069800 347.000000 13 169.064600 721.000000 27 173.059700 505.000000 19 197.059600 5468.000000 202 198.062700 688.000000 25 201.054400 1602.000000 59 225.054200 3476.000000 128 226.057700 462.000000 17 229.049100 2094.000000 77 230.052300 307.000000 11 243.064600 285.000000 11 253.049100 601.000000 22 271.059800 27051.000000 999 272.063300 3916.000000 145 273.065400 532.000000 20 //

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