ACCESSION: MSBNK-Fiocruz-FIO00324
RECORD_TITLE: beta-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$FOCUSED_ION: BASE_PEAK 187.039200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052r-0900000000-47530e7c0f8b6bf3c398
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  105.033700 2437.000000 21
  131.049600 2720.000000 23
  133.028700 1471.000000 13
  155.049500 6422.000000 55
  157.065100 1260.000000 11
  159.044400 113897.000000 970
  160.047800 9821.000000 84
  173.059800 2527.000000 22
  179.085600 2470.000000 21
  183.044200 13230.000000 113
  184.047800 1578.000000 13
  187.039200 117274.000000 999
  188.042600 11379.000000 97
  197.096100 1507.000000 13
  201.054700 4044.000000 34
  207.080700 1251.000000 11
  210.067500 1389.000000 12
  214.062400 1328.000000 11
  225.091100 2823.000000 24
  228.078400 1392.000000 12
  243.101800 1298.000000 11
//