MassBank Record: FIO00325



 beta-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00325
RECORD_TITLE: beta-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 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] CB138_beta-Lapachone_pos_40eV_CB000050.txt

CH$NAME: beta-Lapachone CH$COMPOUND_CLASS: Natural Product; Naphtoquinone CH$FORMULA: C15H14O3 CH$EXACT_MASS: 242.09429 CH$SMILES: CC(C)(C3)Oc(c(C3)1)c(c2)c(ccc2)c(=O)c(=O)1 CH$IUPAC: InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 4707-32-8 CH$LINK: KEGG C10367 CH$LINK: KNAPSACK C00002836 CH$LINK: NIKKAJI J16.003B CH$LINK: PUBCHEM 12553
AC$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$FOCUSED_ION: BASE_PEAK 159.044200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900000000-bc6b197a7ba33ff3caf9 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054300 10776.000000 78 105.033700 13976.000000 101 131.049300 14577.000000 106 145.064900 1994.000000 14 155.049300 11329.000000 82 159.044200 137626.000000 999 160.047500 10967.000000 80 178.077500 1419.000000 10 179.084900 1886.000000 14 183.043900 4682.000000 34 187.038800 14705.000000 107 188.042300 1807.000000 13 //