ACCESSION: MSBNK-Fiocruz-FIO00609
RECORD_TITLE: Eleutherin; 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] CBA06_Eleutherin_pos_20eV_000003.txt

CH$NAME: Eleutherin
CH$COMPOUND_CLASS: Natural Product; Polyketide
CH$FORMULA: C₁₆H₁₆O₄
CH$EXACT_MASS: 272.10486
CH$SMILES: COc(c3)c(c(=O)1)c(cc3)c(=O)c(C2)c([C@@H](C)O[C@@H](C)2)1
CH$IUPAC: InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1
CH$LINK: CHEMSPIDER 9760
CH$LINK: KEGG C10340
CH$LINK: INCHIKEY IAJIIJBMBCZPSW-DTWKUNHWSA-N
CH$LINK: COMPTOX DTXSID40197281

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$SPLASH: splash10-004i-0090000000-29c98eeabb9f9ba7ead6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  201.091100 18714.000000 46
  211.075600 8317.000000 20
  214.062400 6176.000000 15
  225.091100 5460.000000 13
  228.078000 7174.000000 18
  229.086400 408051.000000 999
  230.089600 40681.000000 100
  243.101800 9389.000000 23
  253.086300 5345.000000 13
  271.096900 9199.000000 23
  273.112700 29785.000000 73
//