MassBank Record: FIO00321



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

ACCESSION: FIO00321
RECORD_TITLE: alpha-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 159.044500 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900000000-42de239386151c0bd255 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 77.037100 490.000000 11 95.049100 1388.000000 32 102.046100 519.000000 12 103.054600 23434.000000 545 104.057900 2248.000000 52 105.034100 23480.000000 546 106.037400 1526.000000 35 113.039000 2348.000000 55 115.054700 2421.000000 56 117.069900 839.000000 19 127.054600 3108.000000 72 128.061900 1788.000000 42 129.070000 1082.000000 25 131.049600 13379.000000 311 132.053000 1295.000000 30 133.029100 449.000000 10 141.070200 1114.000000 26 145.065300 2036.000000 47 149.023600 1081.000000 25 152.062400 1225.000000 28 153.070000 1541.000000 36 154.077100 640.000000 15 155.050000 8010.000000 186 156.053400 863.000000 20 157.065100 560.000000 13 159.044500 42986.000000 999 160.047900 4191.000000 97 165.070200 1397.000000 32 171.044600 515.000000 12 178.078000 2749.000000 64 179.084100 827.000000 19 181.065100 1765.000000 41 182.070800 446.000000 10 183.044300 721.000000 17 187.039300 820.000000 19 //