MassBank Record: EQ324355



 Prednisone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ324355
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3243

CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H26O5 CH$EXACT_MASS: 358.17802 CH$SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4C(=O)C[C@@]23C CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: KEGG C07370 CH$LINK: LIPIDMAPS LMST02030180 CH$LINK: PUBCHEM CID:5865 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N CH$LINK: CHEMSPIDER 5656 CH$LINK: COMPTOX DTXSID4021185
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 403.1766 MS$FOCUSED_ION: PRECURSOR_M/Z 357.1707 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-1900000000-06d289c40615662ab14e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0345 C3H5O- 1 57.0346 -1.02 59.0138 C2H3O2- 1 59.0139 -0.05 69.0346 C4H5O- 1 69.0346 -0.41 79.0554 C6H7- 1 79.0553 1.34 80.0268 C5H4O- 1 80.0268 0.83 81.0347 C5H5O- 1 81.0346 1.01 83.0504 C5H7O- 1 83.0502 1.95 91.0553 C7H7- 1 91.0553 -0.48 93.0346 C6H5O- 1 93.0346 0.02 93.0711 C7H9- 1 93.071 1.14 95.0502 C6H7O- 1 95.0502 -0.09 97.066 C6H9O- 1 97.0659 0.63 105.071 C8H9- 1 105.071 0.53 106.0425 C7H6O- 1 106.0424 0.53 107.0503 C7H7O- 1 107.0502 0.11 108.0216 C6H4O2- 1 108.0217 -0.26 109.0295 C6H5O2- 1 109.0295 -0.03 109.0659 C7H9O- 1 109.0659 0.01 119.05 C8H7O- 1 119.0502 -1.58 120.0582 C8H8O- 1 120.0581 1.05 121.0296 C7H5O2- 1 121.0295 0.47 121.0659 C8H9O- 1 121.0659 0.18 122.0374 C7H6O2- 1 122.0373 0.26 123.0452 C7H7O2- 1 123.0452 0.46 123.0816 C8H11O- 1 123.0815 0.34 124.0166 C6H4O3- 1 124.0166 0.46 125.0607 C7H9O2- 1 125.0608 -0.66 130.0424 C9H6O- 1 130.0424 0.13 131.0503 C9H7O- 1 131.0502 0.55 133.0659 C9H9O- 1 133.0659 0.24 134.0372 C8H6O2- 1 134.0373 -1.18 135.0452 C8H7O2- 1 135.0452 0.35 135.0816 C9H11O- 1 135.0815 0.75 136.0531 C8H8O2- 1 136.053 0.68 137.0608 C8H9O2- 1 137.0608 0.12 143.0499 C10H7O- 1 143.0502 -2.16 144.0579 C10H8O- 1 144.0581 -1.07 145.0659 C10H9O- 1 145.0659 -0.27 147.045 C9H7O2- 1 147.0452 -0.9 147.0814 C10H11O- 1 147.0815 -0.6 148.0532 C9H8O2- 1 148.053 1.5 149.0606 C9H9O2- 1 149.0608 -1.09 151.0764 C9H11O2- 1 151.0765 -0.48 154.027 C7H6O4- 1 154.0272 -1.09 157.0656 C11H9O- 1 157.0659 -2.03 159.0448 C10H7O2- 1 159.0452 -2.22 159.0815 C11H11O- 1 159.0815 0.01 161.0607 C10H9O2- 1 161.0608 -0.39 162.0686 C10H10O2- 1 162.0686 -0.05 163.0763 C10H11O2- 1 163.0765 -1.06 185.061 C12H9O2- 1 185.0608 1.28 187.0764 C12H11O2- 1 187.0765 -0.34 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 57.0345 12276.4 138 59.0138 539.4 6 69.0346 1031.2 11 79.0554 2331.5 26 80.0268 1395.4 15 81.0347 1234.3 13 83.0504 1404.4 15 91.0553 843.6 9 93.0346 1046.6 11 93.0711 705.7 7 95.0502 14268.3 161 97.066 9298.5 105 105.071 754.8 8 106.0425 1384.5 15 107.0503 20928.5 236 108.0216 8617.8 97 109.0295 1636.7 18 109.0659 5919.7 66 119.05 4655.1 52 120.0582 3776.9 42 121.0296 2839.7 32 121.0659 36876.7 416 122.0374 30616.2 346 123.0452 88386 999 123.0816 13667.8 154 124.0166 722.1 8 125.0607 5873.2 66 130.0424 9249.7 104 131.0503 846.9 9 133.0659 14477.7 163 134.0372 1388.1 15 135.0452 21283.4 240 135.0816 12998.4 146 136.0531 8367.2 94 137.0608 15818.2 178 143.0499 4064.1 45 144.0579 937.3 10 145.0659 12614.4 142 147.045 2262.7 25 147.0814 878 9 148.0532 1198.2 13 149.0606 60639.9 685 151.0764 9102.9 102 154.027 705.9 7 157.0656 1407.5 15 159.0448 1296.7 14 159.0815 1057.3 11 161.0607 783.3 8 162.0686 4046.3 45 163.0763 817.4 9 185.061 728.7 8 187.0764 2521.7 28 //

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