MassBank Record: FIO00319



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

ACCESSION: FIO00319
RECORD_TITLE: alpha-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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] CB137_alpha-Lapachone_pos_30eV_CB000049.txt

CH$NAME: alpha-Lapachone CH$COMPOUND_CLASS: Natural Product; Naphtoquinone CH$FORMULA: C15H14O3 CH$EXACT_MASS: 242.09429 CH$SMILES: CC(C)(C3)Oc(c(=O)1)c(C3)c(=O)c(c2)c(ccc2)1 CH$IUPAC: InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 4707-33-9 CH$LINK: CHEMSPIDER 65571 CH$LINK: PUBCHEM 72732
AC$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$FOCUSED_ION: BASE_PEAK 159.044200 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4r-0900000000-f3251be99dd900fef2a6 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 105.033500 2979.000000 23 131.049300 3427.000000 26 133.028500 1511.000000 12 155.049300 7062.000000 54 159.044200 129694.000000 999 160.047500 10837.000000 83 173.059600 2582.000000 20 179.085200 2598.000000 20 183.043900 12840.000000 99 184.047600 1463.000000 11 187.038900 100987.000000 778 188.042200 10542.000000 81 197.095800 1322.000000 10 201.054400 3174.000000 24 210.067100 1525.000000 12 214.062300 1355.000000 10 225.090700 2303.000000 18 //