ACCESSION: MSBNK-Fiocruz-FIO00838
RECORD_TITLE: Cycloheximide; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV.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 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 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$SPLASH: splash10-0a4i-0900000000-1af1b8f551f3b3c5e12a
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  105.069300 772.000000 99
  107.084900 2070.000000 266
  117.069600 1795.000000 231
  119.085500 2943.000000 378
  121.064700 2505.000000 322
  123.080300 1889.000000 243
  125.095800 1609.000000 207
  129.069900 835.000000 107
  131.085500 3222.000000 414
  133.101300 1659.000000 213
  135.080500 1002.000000 129
  138.055200 1407.000000 181
  141.070000 630.000000 81
  142.077500 746.000000 96
  143.085900 2434.000000 313
  144.092900 1229.000000 158
  145.101100 2942.000000 378
  147.080600 1161.000000 149
  149.059700 874.000000 112
  155.085400 621.000000 80
  157.101500 2455.000000 316
  158.108100 611.000000 79
  159.117000 7769.000000 999
  160.120800 757.000000 97
  161.096400 1238.000000 159
  163.111900 2798.000000 360
  168.093600 1062.000000 137
  169.101500 1864.000000 240
  173.132800 2345.000000 302
  177.127700 2896.000000 372
  183.117000 1727.000000 222
  185.095900 722.000000 93
  187.112000 3241.000000 417
  201.127800 2218.000000 285
  205.122200 734.000000 94
  229.123000 714.000000 92
  247.132900 358.000000 46
//