ACCESSION: MSBNK-Fiocruz-FIO00616
RECORD_TITLE: Isoeleutherin; 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] CBA07_Isoeleutherin_pos_40eV_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 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$SPLASH: splash10-0rkj-0920000000-7c05c96796897a55b7b7
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  105.033400 886.000000 31
  115.054800 1732.000000 62
  117.070900 432.000000 15
  121.029200 1427.000000 51
  128.062500 3130.000000 111
  129.069800 1779.000000 63
  130.077500 1029.000000 37
  131.049300 943.000000 33
  133.028800 505.000000 18
  135.044300 2221.000000 79
  140.062300 1530.000000 54
  141.070100 6171.000000 219
  142.076800 1659.000000 59
  143.085500 2186.000000 78
  144.057100 1971.000000 70
  145.065000 1283.000000 46
  149.023900 379.000000 13
  151.054500 692.000000 25
  152.062200 2615.000000 93
  153.069800 4303.000000 153
  154.075800 687.000000 24
  155.085700 1919.000000 68
  157.065000 2350.000000 83
  158.073000 28128.000000 999
  159.077600 2928.000000 104
  161.059600 661.000000 23
  163.039100 5502.000000 195
  164.042600 517.000000 18
  165.069800 1645.000000 58
  166.074700 319.000000 11
  168.057100 12619.000000 448
  169.064400 6408.000000 228
  170.072100 3523.000000 125
  171.044200 3670.000000 130
  172.051700 3147.000000 112
  173.096100 5724.000000 203
  174.099300 703.000000 25
  179.050400 327.000000 12
  181.064900 2346.000000 83
  182.070800 632.000000 22
  183.080500 4985.000000 177
  184.084800 713.000000 25
  185.060000 4860.000000 173
  186.067500 17845.000000 634
  187.074400 5581.000000 198
  188.077200 530.000000 19
  189.055100 537.000000 19
  196.052000 7224.000000 257
  197.059600 10424.000000 370
  198.067000 6121.000000 217
  199.039000 3365.000000 120
  200.083100 508.000000 18
  201.091100 14269.000000 507
  202.094400 1541.000000 55
  210.068000 295.000000 10
  211.075500 8423.000000 299
  212.081300 1843.000000 65
  213.054800 4995.000000 177
  214.062600 18347.000000 652
  215.065900 1925.000000 68
  228.078300 510.000000 18
  229.086000 3357.000000 119
  230.089800 499.000000 18
//