MassBank Record: FIO00299



 3-Hydroxy-beta-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: FIO00299
RECORD_TITLE: 3-Hydroxy-beta-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] CB127_3-Hydroxylapachone_pos_30eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 223.075100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05g0-0930000000-3211f0702044d933d9b0 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 105.033600 521.000000 44 115.054300 221.000000 19 128.062300 133.000000 11 129.069700 196.000000 17 131.049300 551.000000 47 133.028700 751.000000 64 141.069900 308.000000 26 142.077000 156.000000 13 143.049100 1088.000000 92 144.055300 152.000000 13 145.064600 161.000000 14 147.044100 182.000000 15 149.023500 397.000000 34 152.062100 1368.000000 116 153.069300 619.000000 52 154.075900 144.000000 12 155.049800 184.000000 16 157.064800 750.000000 63 159.044000 7288.000000 617 160.047600 727.000000 62 161.059200 122.000000 10 165.069900 1037.000000 88 166.077000 564.000000 48 167.085300 4421.000000 374 168.088800 519.000000 44 169.064800 377.000000 32 170.071500 174.000000 15 171.043900 4408.000000 373 172.047400 465.000000 39 173.059600 265.000000 22 175.039000 281.000000 24 176.062000 215.000000 18 177.069700 1976.000000 167 178.075700 507.000000 43 179.084700 441.000000 37 181.064600 1870.000000 158 182.069600 308.000000 26 183.043900 362.000000 31 185.095900 866.000000 73 187.038700 6509.000000 551 188.042700 714.000000 60 189.054500 6255.000000 529 190.058000 697.000000 59 194.072300 558.000000 47 195.080200 9180.000000 777 196.083700 1302.000000 110 197.059700 415.000000 35 198.067100 885.000000 75 199.074700 1143.000000 97 200.045400 174.000000 15 201.053900 142.000000 12 205.064600 4813.000000 407 206.068000 680.000000 58 210.066700 163.000000 14 213.090600 1066.000000 90 214.094200 155.000000 13 216.077800 934.000000 79 217.082000 138.000000 12 223.075100 11802.000000 999 224.080800 2753.000000 233 225.085700 396.000000 34 226.062200 922.000000 78 227.066600 176.000000 15 241.085700 2135.000000 181 242.089000 305.000000 26 //