ACCESSION: MSBNK-Fiocruz-FIO00319
RECORD_TITLE: alpha-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] CB137_alpha-Lapachone_pos_30eV_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 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$FOCUSED_ION: BASE_PEAK 159.044200
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4r-0900000000-f3251be99dd900fef2a6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  105.033500 2979.000000 23
  131.049300 3427.000000 26
  133.028500 1511.000000 12
  155.049300 7062.000000 54
  159.044200 129694.000000 999
  160.047500 10837.000000 83
  173.059600 2582.000000 20
  179.085200 2598.000000 20
  183.043900 12840.000000 99
  184.047600 1463.000000 11
  187.038900 100987.000000 778
  188.042200 10542.000000 81
  197.095800 1322.000000 10
  201.054400 3174.000000 24
  210.067100 1525.000000 12
  214.062300 1355.000000 10
  225.090700 2303.000000 18
//