MassBank Record: SM874454



 Prednisone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM874454
RECORD_TITLE: Prednisone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8744

CH$NAME: Prednisone CH$NAME: Fernisone CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H26O5 CH$EXACT_MASS: 358.17802 CH$SMILES: CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO CH$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 CH$LINK: CAS 53-03-2 CH$LINK: PUBCHEM CID:4900 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4731
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.577 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 403.176 MS$FOCUSED_ION: PRECURSOR_M/Z 357.1707 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-0229000000-f86617d5722d4867e767 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 96.9775 HO6- 1 96.9779 -4.04 123.0446 C7H7O2- 1 123.0452 -4.26 125.0607 C7H9O2- 1 125.0608 -1.11 145.0656 C10H9O- 1 145.0659 -2.26 149.0608 C9H9O2- 1 149.0608 0.24 201.0924 C13H13O2- 1 201.0921 1.32 285.1504 C18H21O3- 1 285.1496 2.67 299.1656 C19H23O3- 1 299.1653 1.14 324.1369 C20H20O4- 1 324.1367 0.49 327.1602 C20H23O4- 1 327.1602 -0.01 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 96.9775 3133.5 33 123.0446 15639.1 168 125.0607 3217 34 145.0656 3653.3 39 149.0608 6818.5 73 201.0924 3256.3 35 285.1504 6506.7 70 299.1656 18354.3 198 324.1369 4320.7 46 327.1602 92497.6 999 //