MassBank Record: FIO00066



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

ACCESSION: FIO00066
RECORD_TITLE: Emodin; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
DATE: 2016.01.19 (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_50eV_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 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 NEGATIVE AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 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 240.043000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-009e-0960000000-93c437b387d3e1aa7d90 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 105.035000 324.000000 181 115.055500 142.000000 79 139.055100 170.000000 95 143.050100 144.000000 80 152.062800 140.000000 78 153.070800 271.000000 151 154.042400 314.000000 175 155.049700 102.000000 57 157.065800 431.000000 240 167.050400 194.000000 108 168.057200 229.000000 128 169.065700 203.000000 113 171.045100 1022.000000 569 172.051000 128.000000 71 173.059900 147.000000 82 175.039900 127.000000 71 179.050200 288.000000 160 180.058000 576.000000 321 181.065600 422.000000 235 182.037400 1567.000000 873 183.042000 250.000000 139 184.052200 141.000000 79 185.060800 1758.000000 979 186.064400 221.000000 123 195.045200 1120.000000 624 196.052700 932.000000 519 197.060500 1107.000000 617 198.063800 168.000000 94 199.039900 372.000000 207 207.044600 109.000000 61 210.032600 466.000000 260 212.047700 268.000000 149 213.055700 878.000000 489 214.059400 116.000000 65 223.040300 182.000000 101 224.048100 1116.000000 622 225.055700 1682.000000 937 226.058900 195.000000 109 227.034800 447.000000 249 228.040000 101.000000 56 240.043000 1793.000000 999 241.050300 1225.000000 683 242.053100 173.000000 96 269.046200 264.000000 147 //

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