ACCESSION: MSBNK-Fiocruz-FIO00837
RECORD_TITLE: Cycloheximide; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV.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 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 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$SPLASH: splash10-0a70-0940000000-a8da6a8aa729ef65a769
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  107.085000 1987.000000 206
  112.038900 503.000000 52
  117.069000 474.000000 49
  119.085000 1453.000000 150
  121.028000 2153.000000 223
  123.079800 1373.000000 142
  125.095800 3885.000000 402
  131.085400 1336.000000 138
  133.100600 1202.000000 124
  135.079900 914.000000 95
  138.054600 1995.000000 207
  140.070200 617.000000 64
  141.053900 557.000000 58
  143.085200 2717.000000 281
  145.100800 2255.000000 233
  147.080100 1381.000000 143
  149.059200 1074.000000 111
  153.054600 830.000000 86
  157.101000 3513.000000 364
  159.116600 9650.000000 999
  160.119800 1090.000000 113
  161.095600 1490.000000 154
  163.111500 2243.000000 232
  165.091100 822.000000 85
  169.101200 2549.000000 264
  173.132400 4570.000000 473
  175.112000 772.000000 80
  177.127300 5584.000000 578
  183.116600 3379.000000 350
  185.095800 2174.000000 225
  187.111600 7611.000000 788
  188.115400 1018.000000 105
  189.090900 875.000000 91
  191.143000 1004.000000 104
  201.127300 6979.000000 722
  202.130500 1169.000000 121
  203.142400 714.000000 74
  204.139100 617.000000 64
  205.122200 5350.000000 554
  206.125300 654.000000 68
  211.111900 731.000000 76
  218.154100 742.000000 77
  219.137900 3761.000000 389
  228.137800 948.000000 98
  229.122200 4541.000000 470
  230.125400 684.000000 71
  246.148900 2793.000000 289
  247.132800 7222.000000 748
  248.136100 1182.000000 122
  264.158900 775.000000 80
//