ACCESSION: MSBNK-Fiocruz-FIO00295
RECORD_TITLE: Laxapur; 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] CB120_Laxapur_neg_40eV_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 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$FOCUSED_ION: BASE_PEAK 211.040400
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03dr-0290000000-b75bbfaef6b643f8b203
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  139.055400 362.000000 100
  167.050300 875.000000 242
  168.053900 147.000000 41
  182.037300 235.000000 65
  183.045100 281.000000 78
  193.030200 137.000000 38
  195.045200 275.000000 76
  210.032300 365.000000 101
  211.040400 3614.000000 999
  212.043300 528.000000 146
  238.026800 107.000000 30
  239.034700 2062.000000 570
  240.037900 307.000000 85
//