ACCESSION: MSBNK-Fiocruz-FIO00839
RECORD_TITLE: Cycloheximide; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2019.01.14
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA53_Cycloheximid_pos_50eV.txt

CH$NAME: Cycloheximide
CH$COMPOUND_CLASS: Natural Product; Alkaloids
CH$FORMULA: C₁₅H₂₃NO₄
CH$EXACT_MASS: 281.162708
CH$SMILES: C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C
CH$IUPAC: InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1
CH$LINK: CAS 66-81-9
CH$LINK: CHEBI 27641
CH$LINK: CHEMSPIDER 5962
CH$LINK: COMPTOX DTXSID6024882
CH$LINK: INCHIKEY YPHMISFOHDHNIV-FSZOTQKASA-N
CH$LINK: KEGG C06685
CH$LINK: PUBCHEM CID:6197

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 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/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++ 2.7.4

PK$SPLASH: splash10-00l6-0900000000-0911367e3d0f05d2081d
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  91.054500 541.000000 192
  93.069300 399.000000 142
  95.085900 359.000000 128
  105.069500 1098.000000 390
  107.049000 1156.000000 411
  109.064300 346.000000 123
  115.053900 370.000000 132
  117.069500 2046.000000 727
  119.085300 2678.000000 952
  120.089500 365.000000 130
  121.064900 1650.000000 587
  123.080500 842.000000 299
  125.095200 519.000000 185
  128.061800 581.000000 207
  129.069500 1126.000000 400
  130.076800 854.000000 304
  131.085500 2810.000000 999
  132.088600 453.000000 161
  133.101200 1102.000000 392
  135.080100 674.000000 240
  138.054600 426.000000 151
  141.069700 727.000000 258
  142.077400 1566.000000 557
  143.085000 2334.000000 830
  144.093200 1654.000000 588
  145.100800 2051.000000 729
  147.080300 739.000000 263
  153.069700 542.000000 193
  154.077400 665.000000 236
  155.085000 681.000000 242
  157.100900 964.000000 343
  158.108100 407.000000 145
  159.116600 2164.000000 769
  161.095800 494.000000 176
  163.111800 1909.000000 679
  168.093400 726.000000 258
  169.101100 830.000000 295
  171.080900 377.000000 134
  172.088600 524.000000 186
  173.132300 350.000000 124
  177.127900 925.000000 329
  183.116700 385.000000 137
  187.112100 615.000000 219
//