MassBank Record: FIO00298



 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00298
RECORD_TITLE: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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] CB127_3-Hydroxylapachone_pos_20eV_CB000045.txt

CH$NAME: 3-Hydroxy-beta-lapachone CH$COMPOUND_CLASS: Natural Product; Naphtoquinone CH$FORMULA: C15H14O4 CH$EXACT_MASS: 258.08921 CH$SMILES: OC(C1)C(C)(C)Oc(c32)c1c(=O)c(=O)c(cccc3)2 CH$IUPAC: InChI=1S/C15H14O4/c1-15(2)11(16)7-10-13(18)12(17)8-5-3-4-6-9(8)14(10)19-15/h3-6,11,16H,7H2,1-2H3 CH$LINK: CAS 15297-98-0 CH$LINK: CHEMSPIDER 129005 CH$LINK: PUBCHEM 146252
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 241.085900 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0076-0590000000-4fc638692f1b40d17cc7 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 133.028700 347.000000 15 149.023700 268.000000 12 159.044200 1181.000000 51 167.085600 628.000000 27 171.080500 669.000000 29 173.059700 487.000000 21 175.038900 333.000000 14 179.085500 385.000000 17 181.064800 1761.000000 76 182.069300 265.000000 11 183.080200 289.000000 12 185.096200 623.000000 27 187.039000 4526.000000 195 188.043000 491.000000 21 189.054600 17479.000000 754 190.058000 1787.000000 77 195.080400 6451.000000 278 196.083800 771.000000 33 197.095700 1047.000000 45 198.067200 406.000000 18 199.075300 3263.000000 141 200.078600 425.000000 18 201.054900 328.000000 14 205.064700 1245.000000 54 213.091000 4174.000000 180 214.094300 583.000000 25 215.106300 673.000000 29 216.077900 912.000000 39 217.084900 431.000000 19 223.075200 17894.000000 772 224.080100 3499.000000 151 225.090100 2032.000000 88 226.062400 389.000000 17 231.101400 260.000000 11 241.085900 23164.000000 999 242.089100 3209.000000 138 243.099300 896.000000 39 259.096300 8174.000000 353 260.099900 1229.000000 53 //