MassBank Record: FIO00436



 Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FIO00436
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 20 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 355.190900 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4r-0498000000-233b2490f89112ad539e PK$NUM_PEAK: 113 PK$PEAK: m/z int. rel.int. 107.086000 582.000000 21 109.101600 314.000000 12 115.076100 918.000000 34 119.086000 577.000000 21 121.065500 1062.000000 39 123.080900 669.000000 25 125.060400 743.000000 27 131.086100 410.000000 15 133.065500 365.000000 13 135.080900 1958.000000 72 137.096600 977.000000 36 145.101300 302.000000 11 147.081000 9192.000000 337 148.084400 759.000000 28 149.096500 2642.000000 97 151.075900 420.000000 15 153.091700 2220.000000 81 155.070800 365.000000 13 159.080800 1709.000000 63 161.096300 2138.000000 78 163.075200 513.000000 19 165.091200 418.000000 15 167.107000 1285.000000 47 171.080700 4135.000000 152 172.083800 435.000000 16 173.096300 3248.000000 119 174.099800 383.000000 14 177.091100 2593.000000 95 178.094900 296.000000 11 179.107400 343.000000 13 183.080800 499.000000 18 185.096300 2530.000000 93 186.099900 335.000000 12 187.075200 1485.000000 55 189.091200 421.000000 15 195.101500 1794.000000 66 197.096300 977.000000 36 199.111400 814.000000 30 201.127300 325.000000 12 203.106600 479.000000 18 209.096100 533.000000 20 211.111700 2036.000000 75 212.116100 391.000000 14 213.127100 1605.000000 59 215.106900 1033.000000 38 221.095600 624.000000 23 223.111900 2054.000000 75 224.116700 487.000000 18 225.127200 2175.000000 80 226.131000 378.000000 14 227.142800 1262.000000 46 235.111700 1893.000000 69 236.116100 353.000000 13 237.127400 13963.000000 513 238.130700 2238.000000 82 239.142900 4282.000000 157 240.146300 827.000000 30 241.122300 2228.000000 82 242.125900 491.000000 18 249.127700 917.000000 34 251.142900 973.000000 36 253.122500 2659.000000 98 254.125500 394.000000 14 255.138000 2534.000000 93 256.141100 431.000000 16 257.133600 323.000000 12 261.127100 848.000000 31 263.143200 2070.000000 76 264.146700 353.000000 13 265.158600 834.000000 31 267.138400 1988.000000 73 268.142900 395.000000 14 275.143300 1882.000000 69 276.148500 577.000000 21 277.158600 4900.000000 180 278.164600 1490.000000 55 279.174300 9051.000000 332 280.177600 1615.000000 59 281.188900 974.000000 36 289.158900 1820.000000 67 290.162000 404.000000 15 291.174400 6484.000000 238 292.178300 1253.000000 46 293.153300 718.000000 26 295.169400 2510.000000 92 296.174500 661.000000 24 297.184700 2434.000000 89 298.188900 445.000000 16 301.159100 2849.000000 105 302.162100 650.000000 24 307.169700 3448.000000 127 308.173300 668.000000 25 309.185300 5863.000000 215 310.188700 1162.000000 43 311.164600 800.000000 29 315.176200 298.000000 11 319.169600 9332.000000 343 320.173400 1986.000000 73 325.180200 2324.000000 85 326.183400 462.000000 17 327.195600 1713.000000 63 328.197800 309.000000 11 337.180200 13751.000000 505 338.183400 2834.000000 104 339.183600 513.000000 19 345.186300 323.000000 12 355.190900 27217.000000 999 356.194000 5095.000000 187 357.194200 842.000000 31 373.201500 5201.000000 191 374.205200 1117.000000 41 375.200600 529.000000 19 393.206900 601.000000 22 //