MassBank Record: FIO00326



 beta-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: FIO00326
RECORD_TITLE: beta-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] CB138_beta-Lapachone_pos_50eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$SPLASH: splash10-0a4i-0900000000-9b23674b37357d81e688 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 77.037400 553.000000 11 95.049400 1219.000000 25 103.054700 27268.000000 560 104.057900 1975.000000 41 105.034200 25200.000000 517 106.037500 1699.000000 35 113.039200 2707.000000 56 115.054800 2761.000000 57 117.070200 830.000000 17 127.054600 3148.000000 65 128.062100 1532.000000 31 129.070000 975.000000 20 131.049600 15968.000000 328 132.053300 1226.000000 25 141.070500 1199.000000 25 143.049700 606.000000 12 145.065100 2092.000000 43 149.023700 1174.000000 24 152.062700 950.000000 19 153.070200 1392.000000 29 154.077000 622.000000 13 155.050000 8804.000000 181 156.053400 935.000000 19 157.065200 600.000000 12 159.044500 48672.000000 999 160.048000 4327.000000 89 165.070100 1530.000000 31 171.044400 539.000000 11 178.078000 2682.000000 55 179.084400 866.000000 18 181.065100 1810.000000 37 183.044300 953.000000 20 187.039200 1162.000000 24 //