ACCESSION: MSBNK-Fiocruz-FIO00601
RECORD_TITLE: Eleutherol; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 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$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack C18 2.2um
AC$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$SPLASH: splash10-001i-0900000000-2cf083a9fd0e4f6d74a2
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  115.054600 2186.000000 25
  128.062500 11823.000000 138
  129.066700 1126.000000 13
  139.054500 7807.000000 91
  141.070100 9316.000000 108
  142.074000 875.000000 10
  155.049300 3800.000000 44
  156.057100 18095.000000 211
  157.062500 2017.000000 23
  158.072400 1913.000000 22
  167.049000 1572.000000 18
  168.056600 2165.000000 25
  169.064400 937.000000 11
  171.080400 24804.000000 289
  172.083700 1918.000000 22
  184.051900 85810.000000 999
  185.055600 8201.000000 95
  186.065700 1494.000000 17
  199.075200 3726.000000 43
  212.046500 6121.000000 71
  227.070200 1056.000000 12
//