MassBank Record: FIO00293



 Laxapur; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00293
RECORD_TITLE: Laxapur; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
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_20eV_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 20 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 239.035200 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0090000000-debf61aa41c5f09488eb PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 239.035200 8038.000000 999 240.038200 1315.000000 163 241.040700 162.000000 20 //