ACCESSION: MSBNK-Fiocruz-FIO00599
RECORD_TITLE: Eleutherol; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
DATE: 2016.01.19 (Created 2014.10.02)
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] CBA05_Eleutherol_pos_20eV_000002.txt

CH$NAME: Eleutherol
CH$COMPOUND_CLASS: Natural Product; Polyketide
CH$FORMULA: C₁₄H₁₂O₄
CH$EXACT_MASS: 244.07356
CH$SMILES: COc(c3)c(c(cc3)1)c(O)c([C@@H](C)2)c(C(=O)O2)c1
CH$IUPAC: InChI=1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(17-2)12(8)13(11)15/h3-7,15H,1-2H3/t7-/m1/s1
CH$LINK: CHEMSPIDER 107745
CH$LINK: INCHIKEY KNLHGXVYZRQSJZ-SSDOTTSWSA-N
CH$LINK: COMPTOX DTXSID50197373

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 20 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$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 12min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.2

PK$SPLASH: splash10-004i-0090000000-06b422cc76dc889a1412
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  171.080800 4869.000000 27
  184.051900 2826.000000 16
  199.075400 9876.000000 55
  201.090800 4692.000000 26
  212.046900 16350.000000 91
  227.070500 179226.000000 999
  228.073700 16135.000000 90
  245.080900 18562.000000 103
  246.084000 1837.000000 10
//