ACCESSION: MSBNK-UFZ-WANA222303B085PH
RECORD_TITLE: Prednisone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 358.178023932
CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
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$LINK: CHEBI
8382
CH$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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.464 min
MS$FOCUSED_ION: BASE_PEAK 359.1856
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19658242
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0a4m-0269000000-803e502e749cf552fa10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0699 C7H9+ 1 93.0699 0.02
135.0802 C9H11O+ 1 135.0804 -1.84
137.0959 C9H13O+ 1 137.0961 -1.72
147.0804 C10H11O+ 1 147.0804 -0.61
159.0804 C11H11O+ 1 159.0804 -0.55
161.0966 C11H13O+ 1 161.0961 3.44
171.0798 C12H11O+ 1 171.0804 -3.74
173.0958 C12H13O+ 1 173.0961 -1.65
181.0858 C10H13O3+ 1 181.0859 -0.51
197.0962 C14H13O+ 1 197.0961 0.8
209.0956 C15H13O+ 1 209.0961 -2.54
213.1271 C15H17O+ 1 213.1274 -1.38
225.1279 C16H17O+ 1 225.1274 2.4
237.1275 C17H17O+ 1 237.1274 0.27
239.1072 C16H15O2+ 1 239.1067 2.48
239.1433 C17H19O+ 1 239.143 1.23
253.1222 C17H17O2+ 1 253.1223 -0.6
255.1388 C17H19O2+ 1 255.138 3.25
261.1274 C19H17O+ 1 261.1274 -0.15
263.1428 C19H19O+ 1 263.143 -0.94
265.1585 C19H21O+ 1 265.1587 -0.69
267.1377 C18H19O2+ 1 267.138 -0.98
277.1588 C20H21O+ 1 277.1587 0.38
281.1534 C19H21O2+ 1 281.1536 -0.89
283.1696 C19H23O2+ 1 283.1693 1.38
293.1542 C20H21O2+ 1 293.1536 2.09
295.1687 C20H23O2+ 1 295.1693 -1.74
305.1531 C21H21O2+ 1 305.1536 -1.55
311.1641 C20H23O3+ 1 311.1642 -0.09
313.1798 C20H25O3+ 1 313.1798 -0.08
323.1638 C21H23O3+ 1 323.1642 -1.04
341.1745 C21H25O4+ 1 341.1747 -0.73
359.1851 C21H27O5+ 1 359.1853 -0.52
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
93.0699 1441.8 55
135.0802 1769.6 68
137.0959 1407.3 54
147.0804 10464.9 404
159.0804 1758.2 68
161.0966 1241.6 48
171.0798 2190.4 84
173.0958 1772.9 68
181.0858 2011.7 77
197.0962 2293 88
209.0956 1020.3 39
213.1271 2098.1 81
225.1279 1422.3 55
237.1275 6675.2 258
239.1072 2421.6 93
239.1433 1134.4 43
253.1222 2087 80
255.1388 1292.2 49
261.1274 1668 64
263.1428 1937.1 74
265.1585 6300.5 243
267.1377 8347 322
277.1588 3303.3 127
281.1534 1774.1 68
283.1696 2090.2 80
293.1542 1892.3 73
295.1687 11369.9 439
305.1531 5632.7 217
311.1641 2084 80
313.1798 14118.8 546
323.1638 10835.6 419
341.1745 25828.1 999
359.1851 23832.2 921
//
