ACCESSION: MSBNK-Fiocruz-FIO00297
RECORD_TITLE: 3-Hydroxy-beta-lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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 10 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$FOCUSED_ION: BASE_PEAK 259.096900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0090000000-51f26cc1d871d3ca0531
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  189.054900 8133.000000 56
  223.075500 2141.000000 15
  241.086200 41551.000000 288
  242.089500 4928.000000 34
  259.096900 144240.000000 999
  260.100200 19335.000000 134
  261.106900 2579.000000 18
//