ACCESSION: MSBNK-Fiocruz-FIO00615
RECORD_TITLE: Isoeleutherin; 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] CBA07_Isoeleutherin_pos_30eV_000004.txt

CH$NAME: Isoeleutherin
CH$COMPOUND_CLASS: Natural Product; Polyketide
CH$FORMULA: C₁₆H₁₆O₄
CH$EXACT_MASS: 272.10486
CH$SMILES: COc(c3)c(c(=O)1)c(cc3)c(=O)c(C2)c([C@@H](C)OC(C)2)1
CH$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-/m1/s1
CH$LINK: INCHIKEY IAJIIJBMBCZPSW-YGPZHTELSA-N

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$SPLASH: splash10-0h00-0390000000-bad774d4fdde40bf1733
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  141.070300 835.000000 11
  153.069800 1298.000000 17
  155.085200 1607.000000 21
  158.072700 6770.000000 90
  159.079200 1495.000000 20
  163.039100 6424.000000 86
  168.056700 1661.000000 22
  169.064500 2489.000000 33
  170.072200 2154.000000 29
  171.079900 1163.000000 16
  172.051700 1287.000000 17
  173.096000 6639.000000 89
  181.064600 829.000000 11
  183.080300 5892.000000 79
  186.067300 7022.000000 94
  187.074800 6702.000000 89
  188.078400 822.000000 11
  196.051700 2429.000000 32
  197.059500 9416.000000 126
  198.066700 7118.000000 95
  199.071600 947.000000 13
  201.091000 47063.000000 628
  202.094300 4218.000000 56
  211.075200 16985.000000 226
  212.080300 2689.000000 36
  213.054400 837.000000 11
  214.062400 24754.000000 330
  215.065800 2191.000000 29
  228.077900 815.000000 11
  229.086000 74915.000000 999
  230.089300 6058.000000 81
//