ACCESSION: MSBNK-Fiocruz-FIO00602
RECORD_TITLE: Eleutherol; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_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 50 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$SPLASH: splash10-057i-0900000000-7707fca3fd83b2accd30
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  115.055100 6250.000000 155
  116.058600 518.000000 13
  127.054800 762.000000 19
  128.063000 40318.000000 999
  129.067000 3427.000000 85
  131.050100 704.000000 17
  138.046900 718.000000 18
  139.054900 11605.000000 288
  140.060000 1373.000000 34
  141.070400 6027.000000 149
  142.074600 618.000000 15
  145.065200 586.000000 15
  152.062500 1024.000000 25
  155.050000 14208.000000 352
  156.057400 16295.000000 404
  157.063500 2309.000000 57
  158.071800 633.000000 16
  167.049800 475.000000 12
  168.057200 1347.000000 33
  169.064300 441.000000 11
  171.080800 3384.000000 84
  183.044000 976.000000 24
  184.052200 37840.000000 938
  185.055800 3338.000000 83
  187.039100 458.000000 11
  212.046800 592.000000 15
//