ACCESSION: MSBNK-Fiocruz-FIO00600
RECORD_TITLE: Eleutherol; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$SPLASH: splash10-01z9-0940000000-38aa3e9f6f02fc5aa8ec
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  128.062400 713.000000 17
  139.054300 1946.000000 47
  141.070200 1777.000000 43
  143.085600 469.000000 11
  156.057200 2333.000000 56
  158.072700 1358.000000 33
  167.048900 1049.000000 25
  168.056700 1402.000000 34
  169.064400 749.000000 18
  171.080600 31282.000000 752
  172.083700 2519.000000 61
  181.064900 471.000000 11
  184.052000 41547.000000 999
  185.055600 3214.000000 77
  186.067200 2233.000000 54
  199.075400 18814.000000 452
  200.079200 1801.000000 43
  201.090200 568.000000 14
  212.046900 26901.000000 647
  213.050200 2460.000000 59
  227.070400 22552.000000 542
  228.074000 2774.000000 67
  230.057100 840.000000 20
//