ACCESSION: MSBNK-Fiocruz-FIO00318
RECORD_TITLE: alpha-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] CB137_alpha-Lapachone_pos_20eV_CB000049.txt

CH$NAME: alpha-Lapachone
CH$COMPOUND_CLASS: Natural Product; Naphtoquinone
CH$FORMULA: C₁₅H₁₄O₃
CH$EXACT_MASS: 242.09429
CH$SMILES: CC(C)(C3)Oc(c(=O)1)c(C3)c(=O)c(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
CH$LINK: CAS 4707-33-9
CH$LINK: CHEMSPIDER 65571
CH$LINK: PUBCHEM CID:72732
CH$LINK: INCHIKEY PJWHOPKRRBUSDH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00197020

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$FOCUSED_ION: BASE_PEAK 187.038900
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0930000000-2a1b7be66cbc71198195
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  159.044100 12290.000000 67
  173.059500 2131.000000 12
  183.043900 8780.000000 48
  187.038900 182806.000000 999
  188.042200 15442.000000 84
  197.095900 3330.000000 18
  201.054400 19029.000000 104
  202.057800 2119.000000 12
  225.090800 16089.000000 88
  226.094100 2448.000000 13
  243.101500 41487.000000 227
  244.104800 6253.000000 34
//