MassBank Record: FIO00437



 Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00437
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB196_Dexamethasone_pos_30eV_isCID-10eV_rep000005.txt

CH$NAME: Dexamethasone CH$COMPOUND_CLASS: Natural Product; Terpenoid (Steroid) CH$FORMULA: C22H29FO5 CH$EXACT_MASS: 392.19990 CH$SMILES: OCC(=O)C(O)(C(C)4)C(C)(C3)C([H])(C4)C([H])(C1)C(F)(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1 CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: KEGG C15643 CH$LINK: NIKKAJI J1.356K CH$LINK: PUBCHEM 17396633
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_METHOD CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)
MS$FOCUSED_ION: BASE_PEAK 147.080700 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000j-0791000000-c83a21019f43596e6804 PK$NUM_PEAK: 138 PK$PEAK: m/z int. rel.int. 95.085200 394.000000 26 97.066100 318.000000 21 107.086200 1651.000000 107 109.101300 510.000000 33 111.080900 366.000000 24 115.075400 344.000000 22 119.085800 1083.000000 70 121.065400 3077.000000 199 122.069100 349.000000 23 123.080900 1044.000000 68 125.060100 1061.000000 69 131.085700 1113.000000 72 133.065500 1115.000000 72 135.080800 3991.000000 259 136.084000 436.000000 28 137.096400 1486.000000 96 139.075000 322.000000 21 143.085400 532.000000 34 145.101000 840.000000 54 147.080700 15422.000000 999 148.084200 1427.000000 92 149.096200 2785.000000 180 150.099800 314.000000 20 151.075500 602.000000 39 153.090900 1989.000000 129 157.101000 485.000000 31 159.080700 3607.000000 234 160.084600 414.000000 27 161.096300 3460.000000 224 162.100100 387.000000 25 163.075100 606.000000 39 165.091100 494.000000 32 167.106400 967.000000 63 169.064600 445.000000 29 171.080400 7002.000000 454 172.083500 934.000000 61 173.095800 4851.000000 314 174.099600 586.000000 38 175.111800 501.000000 32 177.090700 2029.000000 131 179.086200 298.000000 19 183.080300 635.000000 41 185.095800 3566.000000 231 186.100100 565.000000 37 187.111500 2261.000000 146 189.090300 528.000000 34 195.101900 535.000000 35 197.095500 2064.000000 134 198.101000 338.000000 22 199.111200 1301.000000 84 201.127100 366.000000 24 203.106800 388.000000 25 207.116500 303.000000 20 209.095700 1300.000000 84 210.102100 500.000000 32 211.111300 3321.000000 215 212.116900 828.000000 54 213.126900 2576.000000 167 214.130700 416.000000 27 215.106400 925.000000 60 219.116100 642.000000 42 221.095600 1265.000000 82 222.103000 1404.000000 91 223.111000 3283.000000 213 224.117100 1042.000000 67 225.126600 2455.000000 159 226.131500 403.000000 26 227.142400 1793.000000 116 228.145700 281.000000 18 235.111400 2712.000000 176 236.116200 689.000000 45 237.126900 13744.000000 890 238.130600 2294.000000 149 239.142500 5821.000000 377 240.146000 1013.000000 66 241.121800 1783.000000 115 242.126300 361.000000 23 247.111100 309.000000 20 248.118700 640.000000 41 249.126900 1725.000000 112 250.131000 429.000000 28 251.142200 1310.000000 85 252.148800 415.000000 27 253.122500 2190.000000 142 254.125300 339.000000 22 255.137600 2117.000000 137 256.140500 311.000000 20 257.133600 367.000000 24 259.111000 319.000000 21 260.118100 372.000000 24 261.126900 1013.000000 66 262.133900 985.000000 64 263.142400 3014.000000 195 264.147300 823.000000 53 265.158200 887.000000 57 266.163400 326.000000 21 267.137500 1204.000000 78 268.141700 293.000000 19 272.118400 309.000000 20 273.128100 301.000000 19 274.134400 388.000000 25 275.142400 1438.000000 93 276.149800 1048.000000 68 277.158200 4519.000000 293 278.165000 2580.000000 167 279.173500 7497.000000 486 280.177300 1512.000000 98 281.153900 563.000000 36 286.134900 693.000000 45 287.139300 171.000000 11 289.158100 1458.000000 94 290.162500 386.000000 25 291.173700 3256.000000 211 292.177400 701.000000 45 293.153100 392.000000 25 294.157400 182.000000 12 295.168600 1332.000000 86 296.175800 780.000000 51 297.184100 859.000000 56 298.188000 183.000000 12 301.158300 1576.000000 102 302.162000 344.000000 22 304.145600 306.000000 20 306.160900 313.000000 20 307.169000 1831.000000 119 308.172400 331.000000 21 309.184600 1731.000000 112 310.188600 301.000000 19 311.163400 497.000000 32 319.168800 2672.000000 173 320.172500 550.000000 36 325.179600 663.000000 43 326.182700 168.000000 11 327.194400 193.000000 13 337.179900 2659.000000 172 338.182900 654.000000 42 355.190500 2464.000000 160 356.193900 625.000000 40 //