MassBank Record: FIO00320



 alpha-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: FIO00320
RECORD_TITLE: alpha-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] CB137_alpha-Lapachone_pos_40eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 159.044500 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900000000-ad514445bdfcb3724f52 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 103.054600 13362.000000 91 105.034000 16891.000000 115 131.049600 17067.000000 116 145.065100 2169.000000 15 155.049600 12071.000000 82 159.044500 147055.000000 999 160.047800 11758.000000 80 178.077800 1697.000000 12 179.085300 2013.000000 14 183.044200 4455.000000 30 187.039200 12639.000000 86 188.042500 1624.000000 11 //