ACCESSION: MSBNK-Fiocruz-FIO00836
RECORD_TITLE: Cycloheximide; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV.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 20 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$SPLASH: splash10-0002-0290000000-50206c6bf37516622b3a
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  107.085200 896.000000 29
  121.101300 688.000000 22
  123.080300 815.000000 26
  125.095600 2678.000000 87
  138.054800 977.000000 32
  140.070400 987.000000 32
  141.054900 985.000000 32
  143.085300 1218.000000 40
  157.101100 2781.000000 90
  159.116500 4426.000000 144
  161.095900 843.000000 27
  163.111600 926.000000 30
  165.090900 954.000000 31
  168.065700 1294.000000 42
  169.101200 1271.000000 41
  170.097100 1036.000000 34
  173.132600 2834.000000 92
  177.127500 3299.000000 107
  180.102100 815.000000 26
  183.117100 1405.000000 46
  185.096600 1554.000000 50
  187.111900 4898.000000 159
  189.091000 3577.000000 116
  191.143200 826.000000 27
  194.117500 796.000000 26
  201.127800 5098.000000 165
  202.130600 803.000000 26
  203.143300 900.000000 29
  205.122600 7151.000000 232
  206.126100 1100.000000 36
  211.112100 959.000000 31
  218.153900 2849.000000 92
  219.138200 11316.000000 367
  220.138400 1462.000000 47
  228.138200 1961.000000 64
  229.122400 9205.000000 299
  230.126000 1282.000000 42
  236.164600 2151.000000 70
  237.149000 1659.000000 54
  246.149100 25468.000000 827
  247.133200 30775.000000 999
  248.136800 5100.000000 166
  249.139600 632.000000 21
  264.159700 17178.000000 558
  265.143800 11991.000000 389
  266.146900 1983.000000 64
  282.170000 2712.000000 88
  283.174500 490.000000 16
//