MassBank Record: FIO00438



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

ACCESSION: FIO00438
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_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 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 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 147.081300 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dj-0970000000-36eebd63d78f040ae67f PK$NUM_PEAK: 143 PK$PEAK: m/z int. rel.int. 93.070100 412.000000 24 95.085000 361.000000 21 105.070800 711.000000 41 107.086200 1898.000000 109 109.102300 974.000000 56 119.086500 2341.000000 134 121.065700 6872.000000 394 122.069400 572.000000 33 123.081200 832.000000 48 125.060800 1035.000000 59 128.063900 417.000000 24 129.070600 323.000000 19 131.086200 1673.000000 96 133.065500 1567.000000 90 135.081300 4713.000000 270 136.084700 416.000000 24 137.096700 1142.000000 65 141.071200 505.000000 29 143.086200 1650.000000 95 145.065500 1836.000000 105 146.070900 308.000000 18 147.081300 17428.000000 999 148.084600 1728.000000 99 149.096800 1969.000000 113 151.076200 607.000000 35 153.092100 716.000000 41 155.086500 751.000000 43 157.101900 953.000000 55 158.073300 915.000000 52 159.081100 6041.000000 346 160.085300 748.000000 43 161.096600 3811.000000 218 162.100200 359.000000 21 163.076100 481.000000 28 167.086300 520.000000 30 169.101300 482.000000 28 171.081000 8695.000000 498 172.084900 1094.000000 63 173.096500 5639.000000 323 174.100500 731.000000 42 175.112000 639.000000 37 177.091300 767.000000 44 179.086100 688.000000 39 181.101400 519.000000 30 183.080700 899.000000 52 184.087200 388.000000 22 185.096400 3372.000000 193 186.101200 494.000000 28 187.112000 1648.000000 94 189.091600 434.000000 25 191.086500 351.000000 20 193.101200 783.000000 45 194.108200 442.000000 25 195.080700 756.000000 43 196.088300 865.000000 50 197.096300 2662.000000 153 198.102000 616.000000 35 199.111800 1216.000000 70 204.093300 729.000000 42 205.100200 520.000000 30 206.108700 326.000000 19 207.116500 725.000000 42 208.088900 1066.000000 61 209.096000 2337.000000 134 210.103400 1623.000000 93 211.111900 3551.000000 204 212.117900 1084.000000 62 213.127100 2061.000000 118 214.130900 337.000000 19 215.107700 707.000000 41 217.101000 251.000000 14 219.117300 1580.000000 91 220.088900 337.000000 19 221.096700 1608.000000 92 222.104000 4298.000000 246 223.111500 4046.000000 232 224.118200 1690.000000 97 225.126800 1865.000000 107 226.132200 406.000000 23 227.142900 1374.000000 79 228.146500 215.000000 12 229.101500 247.000000 14 230.108800 251.000000 14 231.117400 447.000000 26 233.096800 432.000000 25 234.103700 722.000000 41 235.112100 2933.000000 168 236.118300 837.000000 48 237.127600 7690.000000 441 238.131500 1593.000000 91 239.143100 3094.000000 177 240.147200 539.000000 31 241.122600 810.000000 46 243.117100 293.000000 17 244.124300 276.000000 16 245.096300 371.000000 21 246.104000 420.000000 24 247.111900 806.000000 46 248.119500 1406.000000 81 249.127200 1559.000000 89 250.133700 585.000000 34 251.142800 895.000000 51 252.150300 760.000000 44 253.123100 1136.000000 65 254.127600 176.000000 10 255.138000 623.000000 36 257.133200 263.000000 15 258.140800 231.000000 13 259.112100 499.000000 29 260.119300 664.000000 38 261.127700 1263.000000 72 262.135100 1676.000000 96 263.143100 3922.000000 225 264.148800 1428.000000 82 265.156500 397.000000 23 267.138500 459.000000 26 271.112900 361.000000 21 272.119500 279.000000 16 273.127500 309.000000 18 274.135500 508.000000 29 275.142500 623.000000 36 276.151100 1068.000000 61 277.158800 1680.000000 96 278.166100 1971.000000 113 279.174200 3094.000000 177 280.178300 670.000000 38 281.154400 399.000000 23 286.135500 731.000000 42 287.139100 235.000000 13 289.159100 611.000000 35 290.162600 241.000000 14 291.175100 982.000000 56 292.177700 187.000000 11 293.153500 185.000000 11 295.169900 382.000000 22 296.176600 269.000000 15 301.159200 471.000000 27 304.146600 232.000000 13 306.161100 237.000000 14 307.169600 441.000000 25 309.186300 265.000000 15 319.169700 494.000000 28 337.181200 198.000000 11 //