ACCESSION: MSBNK-Fiocruz-FIO00617
RECORD_TITLE: Isoeleutherin; 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] CBA07_Isoeleutherin_pos_50eV_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 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$SPLASH: splash10-0ap0-0900000000-df1bc47b11062fd64aef
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  91.053400 258.000000 13
  103.054000 246.000000 12
  105.034100 1157.000000 58
  107.049900 219.000000 11
  115.054400 9496.000000 473
  116.059000 849.000000 42
  117.069700 352.000000 18
  119.012600 220.000000 11
  120.020500 366.000000 18
  121.028400 3352.000000 167
  127.054000 619.000000 31
  128.062200 6357.000000 317
  129.069500 4559.000000 227
  130.077000 2430.000000 121
  131.049000 1480.000000 74
  132.055300 224.000000 11
  133.028600 359.000000 18
  135.044200 2132.000000 106
  139.054300 2031.000000 101
  140.061900 6286.000000 313
  141.069600 9612.000000 479
  142.075900 1578.000000 79
  143.049000 3511.000000 175
  144.056400 2787.000000 139
  145.063800 937.000000 47
  149.023300 402.000000 20
  151.053800 1150.000000 57
  152.061800 5835.000000 291
  153.069200 3936.000000 196
  154.075100 579.000000 29
  155.060300 2630.000000 131
  156.060000 258.000000 13
  157.064500 7379.000000 368
  158.072300 20057.000000 999
  159.076200 1995.000000 99
  160.051200 273.000000 14
  161.058900 431.000000 21
  163.038600 1502.000000 75
  165.069600 1521.000000 76
  166.074100 222.000000 11
  167.048700 271.000000 13
  168.056600 16711.000000 832
  169.063400 6317.000000 315
  170.070600 1638.000000 82
  171.043600 7964.000000 397
  172.050300 2156.000000 107
  173.095200 1179.000000 59
  179.059500 665.000000 33
  180.056400 263.000000 13
  181.064100 2210.000000 110
  182.070100 548.000000 27
  183.079600 1109.000000 55
  184.050900 273.000000 14
  185.059100 7134.000000 355
  186.066600 7379.000000 368
  187.072200 1157.000000 58
  195.043900 207.000000 10
  196.051200 3056.000000 152
  197.058800 7172.000000 357
  198.065200 1712.000000 85
  199.038300 3382.000000 168
  200.041700 425.000000 21
  201.090000 995.000000 50
  211.074600 1301.000000 65
  212.080200 318.000000 16
  213.053600 4854.000000 242
  214.061000 3179.000000 158
  215.064800 304.000000 15
//