ACCESSION: MSBNK-Fiocruz-FIO00296
RECORD_TITLE: Laxapur; LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
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] CB120_Laxapur_neg_50eV_000028.txt

CH$NAME: Laxapur
CH$COMPOUND_CLASS: Natural Product; Anthraquinone
CH$FORMULA: C₁₄H₈O₄
CH$EXACT_MASS: 240.04226
CH$SMILES: Oc(c3)c(c(=O)1)c(cc3)c(=O)c(c2)c(c(O)cc2)1
CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
CH$LINK: CAS 117-10-2
CH$LINK: CHEBI 3682
CH$LINK: KEGG C10312
CH$LINK: KNAPSACK C00002804
CH$LINK: NIKKAJI J2.905J
CH$LINK: PUBCHEM 12498
CH$LINK: INCHIKEY QBPFLULOKWLNNW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020328

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 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$FOCUSED_ION: BASE_PEAK 211.040500
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03e9-0960000000-51a32afa2b48f66fdc1f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  91.019000 188.000000 113
  117.035200 163.000000 98
  127.055600 105.000000 63
  139.055500 416.000000 251
  141.034200 178.000000 107
  154.041900 184.000000 111
  165.035000 190.000000 114
  167.049900 734.000000 442
  182.037600 832.000000 501
  183.044300 390.000000 235
  193.029800 125.000000 75
  210.032600 477.000000 287
  211.040500 1659.000000 999
  212.043300 266.000000 160
  239.034700 170.000000 102
//