ACCESSION: MSBNK-Fiocruz-FIO00321
RECORD_TITLE: alpha-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$FOCUSED_ION: BASE_PEAK 159.044500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-42de239386151c0bd255
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  77.037100 490.000000 11
  95.049100 1388.000000 32
  102.046100 519.000000 12
  103.054600 23434.000000 545
  104.057900 2248.000000 52
  105.034100 23480.000000 546
  106.037400 1526.000000 35
  113.039000 2348.000000 55
  115.054700 2421.000000 56
  117.069900 839.000000 19
  127.054600 3108.000000 72
  128.061900 1788.000000 42
  129.070000 1082.000000 25
  131.049600 13379.000000 311
  132.053000 1295.000000 30
  133.029100 449.000000 10
  141.070200 1114.000000 26
  145.065300 2036.000000 47
  149.023600 1081.000000 25
  152.062400 1225.000000 28
  153.070000 1541.000000 36
  154.077100 640.000000 15
  155.050000 8010.000000 186
  156.053400 863.000000 20
  157.065100 560.000000 13
  159.044500 42986.000000 999
  160.047900 4191.000000 97
  165.070200 1397.000000 32
  171.044600 515.000000 12
  178.078000 2749.000000 64
  179.084100 827.000000 19
  181.065100 1765.000000 41
  182.070800 446.000000 10
  183.044300 721.000000 17
  187.039300 820.000000 19
//