ACCESSION: MSBNK-Fiocruz-FIO00323
RECORD_TITLE: 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] CB138_beta-Lapachone_pos_20eV_CB000050.txt

CH$NAME: beta-Lapachone
CH$COMPOUND_CLASS: Natural Product; Naphtoquinone
CH$FORMULA: C₁₅H₁₄O₃
CH$EXACT_MASS: 242.09429
CH$SMILES: CC(C)(C3)Oc(c(C3)1)c(c2)c(ccc2)c(=O)c(=O)1
CH$IUPAC: InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
CH$LINK: CAS 4707-32-8
CH$LINK: KEGG C10367
CH$LINK: KNAPSACK C00002836
CH$LINK: NIKKAJI J16.003B
CH$LINK: PUBCHEM 12553
CH$LINK: INCHIKEY QZPQTZZNNJUOLS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90197019

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$FOCUSED_ION: BASE_PEAK 187.039000
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0950000000-fc19149826e6662b522d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  159.044100 9853.000000 56
  173.059700 2105.000000 12
  183.044000 8010.000000 46
  187.039000 174454.000000 999
  188.042300 16361.000000 94
  197.096000 3232.000000 19
  201.054500 21442.000000 123
  202.057900 2283.000000 13
  225.090900 19508.000000 112
  226.094300 2939.000000 17
  243.101600 66479.000000 381
  244.104900 9282.000000 53
//