ACCESSION: MSBNK-Fiocruz-FIO00566
RECORD_TITLE: Lapachol; LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
DATE: 2016.01.19 (Created 2013.04.08)
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] CB290_Lapachol_neg_40eV_000049.txt

CH$NAME: Lapachol
CH$COMPOUND_CLASS: Natural Product; Naphtoquinone
CH$FORMULA: C₁₅H₁₄O₃
CH$EXACT_MASS: 242.09433
CH$SMILES: CC(C)=CCc(c(O)1)c(=O)c(c2)c(ccc2)c(=O)1
CH$IUPAC: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
CH$LINK: CAS 84-79-7
CH$LINK: KEGG C10366
CH$LINK: KNAPSACK C00002835
CH$LINK: NIKKAJI J4.900J
CH$LINK: PUBCHEM 12556
CH$LINK: INCHIKEY CIEYTVIYYGTCCI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6049430

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 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$FOCUSED_ION: BASE_PEAK 186.032300
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002s-0940000000-dfe961f12151335c378a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  116.026500 314.000000 33
  145.029300 1116.000000 119
  146.033200 101.000000 11
  158.037100 452.000000 48
  159.043600 144.000000 15
  169.065400 157.000000 17
  171.044800 552.000000 59
  173.024600 232.000000 25
  179.050100 210.000000 22
  186.032300 9379.000000 999
  187.035800 1277.000000 136
  188.039300 147.000000 16
  195.044600 341.000000 36
  196.052400 110.000000 12
  197.060900 5169.000000 551
  198.067300 1581.000000 168
  199.040300 803.000000 86
  200.045600 156.000000 17
  206.073600 108.000000 12
  207.045500 102.000000 11
  208.052500 287.000000 31
  209.059900 188.000000 20
  211.076100 545.000000 58
  213.092000 622.000000 66
  214.095700 189.000000 20
  221.060800 186.000000 20
  222.067500 111.000000 12
  225.055700 6859.000000 731
  226.061200 1372.000000 146
  227.064700 209.000000 22
  239.071600 354.000000 38
  240.076600 105.000000 11
  241.086000 110.000000 12
//