ACCESSION: MSBNK-Fiocruz-FIO00562
RECORD_TITLE: Lapachol; 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] CB290_Lapachol_pos_50eV_CB000086.txt

CH$NAME: Lapachol
CH$COMPOUND_CLASS: Natural Product; Naphtoquinone
CH$FORMULA: C₁₅H₁₄O₃
CH$EXACT_MASS: 242.09429
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$LINK: PUBCHEM 12552
CH$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 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$FOCUSED_ION: BASE_PEAK 159.044100
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-a53bf09a8180571f2513
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  95.049100 970.000000 25
  103.054500 24518.000000 643
  104.057700 1910.000000 50
  105.033900 20087.000000 527
  106.037400 1461.000000 38
  113.038800 2073.000000 54
  115.054500 2496.000000 65
  117.069900 850.000000 22
  127.054300 2931.000000 77
  128.061300 1040.000000 27
  129.069700 911.000000 24
  131.049300 13560.000000 356
  132.053000 1184.000000 31
  133.028800 440.000000 12
  141.069800 1113.000000 29
  143.049200 455.000000 12
  145.064700 1631.000000 43
  149.023300 934.000000 25
  152.061800 1379.000000 36
  153.069400 1409.000000 37
  154.077000 586.000000 15
  155.049500 7108.000000 186
  156.052900 867.000000 23
  157.064900 437.000000 11
  159.044100 38082.000000 999
  160.047400 3870.000000 102
  165.069800 1597.000000 42
  171.043800 473.000000 12
  176.061900 398.000000 10
  178.077400 2764.000000 73
  179.083900 906.000000 24
  181.064800 1632.000000 43
  183.043900 708.000000 19
  187.038700 898.000000 24
//