ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//
