MassBank Record: FIO00296



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

ACCESSION: FIO00296
RECORD_TITLE: Laxapur; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
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] CB120_Laxapur_neg_50eV_000028.txt

CH$NAME: Laxapur CH$COMPOUND_CLASS: Natural Product; Anthraquinone CH$FORMULA: C14H8O4 CH$EXACT_MASS: 240.04226 CH$SMILES: Oc(c3)c(c(=O)1)c(cc3)c(=O)c(c2)c(c(O)cc2)1 CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H CH$LINK: CAS 117-10-2 CH$LINK: CHEBI 3682 CH$LINK: KEGG C10312 CH$LINK: KNAPSACK C00002804 CH$LINK: NIKKAJI J2.905J CH$LINK: PUBCHEM 12498
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 211.040500 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03e9-0960000000-51a32afa2b48f66fdc1f PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 91.019000 188.000000 113 117.035200 163.000000 98 127.055600 105.000000 63 139.055500 416.000000 251 141.034200 178.000000 107 154.041900 184.000000 111 165.035000 190.000000 114 167.049900 734.000000 442 182.037600 832.000000 501 183.044300 390.000000 235 193.029800 125.000000 75 210.032600 477.000000 287 211.040500 1659.000000 999 212.043300 266.000000 160 239.034700 170.000000 102 //