MassBank Record: FIO00300



 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00300
RECORD_TITLE: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 159.044100 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0aor-0900000000-ecd99b853f2c539d0c4a PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 103.054200 924.000000 81 105.033700 1742.000000 152 106.036900 127.000000 11 115.054300 1857.000000 162 116.058000 192.000000 17 119.049500 195.000000 17 128.062200 648.000000 57 129.069600 467.000000 41 131.049200 1847.000000 161 132.053400 193.000000 17 133.028500 778.000000 68 141.069900 758.000000 66 142.077100 526.000000 46 143.049200 2989.000000 261 144.054600 362.000000 32 145.064500 304.000000 27 147.044000 251.000000 22 149.023200 346.000000 30 151.054200 473.000000 41 152.062000 5291.000000 462 153.068200 1197.000000 104 154.075600 193.000000 17 155.049400 527.000000 46 157.064700 744.000000 65 159.044100 11448.000000 999 160.047900 1115.000000 97 161.057800 155.000000 14 165.069800 3906.000000 341 166.076800 1827.000000 159 167.085300 3616.000000 316 168.088900 469.000000 41 169.064700 654.000000 57 170.071600 291.000000 25 171.044000 3279.000000 286 172.047700 372.000000 32 173.059200 294.000000 26 175.038800 134.000000 12 176.062000 2134.000000 186 177.069500 3328.000000 290 178.076100 1180.000000 103 179.084300 547.000000 48 180.057100 314.000000 27 181.064600 1598.000000 139 182.070200 274.000000 24 183.044200 421.000000 37 184.051000 166.000000 14 185.095700 158.000000 14 187.038900 1629.000000 142 188.044100 256.000000 22 189.054600 757.000000 66 194.072400 896.000000 78 195.080200 3334.000000 291 196.083700 429.000000 37 197.059500 414.000000 36 198.067200 590.000000 51 199.039000 209.000000 18 200.046500 175.000000 15 205.064800 1723.000000 150 206.068600 252.000000 22 209.059200 320.000000 28 210.066600 209.000000 18 216.078200 231.000000 20 223.075400 2026.000000 177 224.081500 811.000000 71 225.086300 124.000000 11 226.062200 727.000000 63 227.066700 124.000000 11 //