ACCESSION: MSBNK-Fiocruz-FIO00563
RECORD_TITLE: Lapachol; LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV
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_10eV_000049.txt

CH$NAME: Lapachol
CH$COMPOUND_CLASS: Natural Product; Naphtoquinone
CH$FORMULA: C₁₅H₁₄O₃
CH$EXACT_MASS: 242.09430
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$LINK: PUBCHEM 12553
CH$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 10 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$FOCUSED_ION: BASE_PEAK 241.087500
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0090000000-ce82bc88d99001812e12
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  186.032300 528.000000 14
  241.087500 37049.000000 999
  242.090900 5810.000000 157
  243.095100 570.000000 15
//