MassBank Record: UPA00019



 CYCLOHEXIMIDE; ESI-QTOF; MS2; 25eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UPA00019
RECORD_TITLE: CYCLOHEXIMIDE; ESI-QTOF; MS2; 25eV; [M+H]+
DATE: 2016.01.19 (2015.08.12)
AUTHORS: , K.A. Wilkinson & S.N. Miranda
LICENSE: CC BY
COPYRIGHT: UPAO
COMMENT: This spectrum was obtained at The Multidisciplinary Research Laboratory at Antenor Orrego Private University, Trujillo, La Libertad, Peru.The sample was obtained from a pharmacy. The sample was dissolved in 1:1 acetonitrile:water and infused at a rate of 10 uL/min.
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: CYCLOHEXIMIDE CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C15H23NO4 CH$EXACT_MASS: 281.16271 CH$SMILES: O=C(N2)CC(CC(=O)2)CC(O)C([H])(C1)C(=O)C(C)CC(C)1 CH$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$LINK: CAS 66-81-9 CH$LINK: CHEBI 27641 CH$LINK: CHEMSPIDER 5962 CH$LINK: INCHIKEY YPHMISFOHDHNIV-FSZOTQKASA-N
AC$INSTRUMENT: Xevo G2 XS QTOF, waters AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25eV AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600 L/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 282.16998 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK centroid MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-0002-0290000000-dd29fc30efb15bc92f1d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 107.0863 C8H11+ 1 107.086 -2.1 121.1019 C9H13+ 1 121.102 -1.44 123.0811 C8H11O+ 1 123.081 -0.89 125.0968 C8H13O+ 1 125.097 -1.28 138.0556 C7H8NO2+ 1 138.056 -0.7 140.0713 C7H10NO2+ 1 140.071 -1.05 143.0862 C11H11+ 1 143.086 -0.87 145.1018 C11H13+ 1 145.102 -0.51 157.1018 C12H13+ 1 157.102 -0.47 159.1174 C12H15+ 1 159.117 -0.15 160.1206 C11H15(13C)+ 1 160.121 0.81 163.1122 C11H15O+ 1 163.112 0.55 165.0916 C10H13O2+ 1 165.092 -0.27 169.1017 C13H13+ 1 169.102 0.15 173.1329 C13H17+ 1 173.133 0.73 177.1277 C12H17O+ 1 177.128 1.36 183.1172 C14H15+ 1 183.117 0.96 185.0966 C13H13O+ 1 185.097 0.22 187.1122 C13H15O+ 1 187.112 0.48 189.0915 C12H13O2+ 1 189.092 0.29 201.1278 C14H17O+ 1 201.128 0.7 202.1307 C13H17O(13C)+ 1 202.131 2.94 203.1432 C14H19O+ 1 203.144 1.92 204.1393 C13H18NO+ 1 204.139 -2.26 205.1229 C13H17O2+ 1 205.123 -0.22 206.1260 C12H17O2(13C)+ 1 206.126 1.02 211.1121 C15H15O+ 1 211.112 0.9 218.1543 C14H20NO+ 1 218.155 0.87 219.1384 C14H19O2+ 1 219.139 0.48 228.1387 C15H18NO+ 1 228.139 0.61 229.1228 C15H17O2+ 1 229.123 0.24 230.1261 C14H17O2(13C)+ 1 230.126 0.48 236.1648 C14H22NO2+ 1 236.165 1.08 237.1489 C14H21O3+ 1 237.149 0.71 246.1493 C15H20NO2+ 1 246.149 0.42 247.1347 C15H19O3+ 1 247.133 -5.18 248.1368 C14H19O3(13C)+ 1 248.137 -0.1 264.1600 C15H22NO3+ 1 264.160 -0.12 266.1474 C14H21O4(13C)+ 1 266.147 -0.23 282.1703 C15H24NO4+ 1 282.171 0.83 283.1733 C14H24NO4(13C)+ 1 283.174 2.08 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 107.086300 133400.000000 20 114.962100 354500.000000 54 121.101900 155400.000000 24 123.081100 239900.000000 37 125.096800 171400.000000 26 138.055600 114500.000000 18 140.071300 123300.000000 19 143.086200 246300.000000 38 145.101800 102300.000000 16 157.101800 722600.000000 111 159.117400 776200.000000 119 160.120600 101400.000000 16 163.112200 100700.000000 15 165.091600 184300.000000 28 169.101700 281900.000000 43 170.098900 109100.000000 17 173.132900 557500.000000 85 177.127700 356000.000000 55 183.117200 410200.000000 63 185.096600 673000.000000 103 187.112200 962000.000000 147 188.113600 143900.000000 22 189.091500 341500.000000 52 201.127800 1060000.000000 162 202.130700 160700.000000 25 203.143200 163500.000000 25 204.139300 193900.000000 30 205.122900 1218000.000000 186 206.126000 176300.000000 27 211.112100 215400.000000 33 218.154300 482400.000000 74 219.138400 2014000.000000 308 220.139600 339400.000000 52 228.138700 413200.000000 63 229.122800 3349000.000000 513 230.126100 519000.000000 79 236.164800 171800.000000 26 237.148900 276000.000000 42 246.149300 6525000.000000 999 247.134700 5774000.000000 884 248.136800 982000.000000 150 264.160000 3668000.000000 562 265.146500 1717000.000000 263 266.147400 334700.000000 51 282.170300 679200.000000 104 283.173300 145400.000000 22 //