ACCESSION: MSBNK-Fiocruz-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$LINK: PUBCHEM CID:146252
CH$LINK: INCHIKEY MFHPSBRWDZUZHF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80934637

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_MODE 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$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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
//