MassBank Record: FIO00838



 Cycloheximide; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 281.16271 CH$SMILES: O=C(N2)CC(CC(=O)2)C[C@@]([H])(O)[C@]([H])(C1)C(=O)[C@@H](C)C[C@H](C)1 CH$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$LINK: KEGG C06685 CH$LINK: INCHIKEY YPHMISFOHDHNIV-FSZOTQKASA-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_METHOD 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$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and Acetonitrile (B)
MS$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 //