ACCESSION: MSBNK-Fiocruz-FIO00326
RECORD_TITLE: beta-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] CB138_beta-Lapachone_pos_50eV_CB000050.txt

CH$NAME: beta-Lapachone
CH$COMPOUND_CLASS: Natural Product; Naphtoquinone
CH$FORMULA: C₁₅H₁₄O₃
CH$EXACT_MASS: 242.09429
CH$SMILES: CC(C)(C3)Oc(c(C3)1)c(c2)c(ccc2)c(=O)c(=O)1
CH$IUPAC: InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
CH$LINK: CAS 4707-32-8
CH$LINK: KEGG C10367
CH$LINK: KNAPSACK C00002836
CH$LINK: NIKKAJI J16.003B
CH$LINK: PUBCHEM 12553
CH$LINK: INCHIKEY QZPQTZZNNJUOLS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90197019

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$SPLASH: splash10-0a4i-0900000000-9b23674b37357d81e688
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  77.037400 553.000000 11
  95.049400 1219.000000 25
  103.054700 27268.000000 560
  104.057900 1975.000000 41
  105.034200 25200.000000 517
  106.037500 1699.000000 35
  113.039200 2707.000000 56
  115.054800 2761.000000 57
  117.070200 830.000000 17
  127.054600 3148.000000 65
  128.062100 1532.000000 31
  129.070000 975.000000 20
  131.049600 15968.000000 328
  132.053300 1226.000000 25
  141.070500 1199.000000 25
  143.049700 606.000000 12
  145.065100 2092.000000 43
  149.023700 1174.000000 24
  152.062700 950.000000 19
  153.070200 1392.000000 29
  154.077000 622.000000 13
  155.050000 8804.000000 181
  156.053400 935.000000 19
  157.065200 600.000000 12
  159.044500 48672.000000 999
  160.048000 4327.000000 89
  165.070100 1530.000000 31
  171.044400 539.000000 11
  178.078000 2682.000000 55
  179.084400 866.000000 18
  181.065100 1810.000000 37
  183.044300 953.000000 20
  187.039200 1162.000000 24
//