MassBank Record: FIO00301



 3-Hydroxy-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: FIO00301
RECORD_TITLE: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (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_50eV_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$LINK: PUBCHEM 146252 CH$LINK: INCHIKEY MFHPSBRWDZUZHF-UHFFFAOYSA-N
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 152.062400 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0ldi-0900000000-0504975d9d9a2c90d7a5 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 91.054600 147.000000 16 103.054600 2303.000000 247 104.058500 283.000000 30 105.033900 2610.000000 280 106.037500 226.000000 24 113.038800 159.000000 17 115.054700 5104.000000 548 116.058400 449.000000 48 117.069900 275.000000 30 119.049800 216.000000 23 121.029200 147.000000 16 127.054300 309.000000 33 128.062500 1519.000000 163 129.034300 391.000000 42 129.069800 666.000000 71 131.049500 2030.000000 218 132.054000 225.000000 24 133.028800 577.000000 62 141.070200 1785.000000 192 142.077200 635.000000 68 143.049500 2024.000000 217 144.055000 322.000000 35 145.064900 325.000000 35 147.044500 223.000000 24 149.023500 264.000000 28 151.054600 1317.000000 141 152.062400 9310.000000 999 153.068000 1460.000000 157 154.075200 271.000000 29 155.059300 794.000000 85 157.065200 348.000000 37 159.044400 5690.000000 611 160.048200 668.000000 72 165.070200 7412.000000 795 166.076500 2085.000000 224 167.085000 1204.000000 129 168.089400 205.000000 22 169.064900 1376.000000 148 170.071000 297.000000 32 171.044200 837.000000 90 173.059300 129.000000 14 176.062200 4133.000000 443 177.068900 1715.000000 184 178.077400 1540.000000 165 179.060800 832.000000 89 180.058400 304.000000 33 181.064900 1535.000000 165 182.069900 242.000000 26 183.044200 370.000000 40 187.039200 204.000000 22 193.064900 193.000000 21 194.072300 590.000000 63 195.080200 965.000000 104 196.083800 124.000000 13 197.059900 489.000000 52 198.066700 257.000000 28 205.065200 310.000000 33 209.059600 230.000000 25 223.075300 302.000000 32 224.082200 123.000000 13 225.054700 161.000000 17 226.062100 155.000000 17 //