ACCESSION: MSBNK-UFZ-WANA2223155BE0PH
RECORD_TITLE: Prednisone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 9.457 min

MS$FOCUSED_ION: BASE_PEAK 359.1854
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19215970
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$SPLASH: splash10-00dj-1930000000-e487500bb428df27cb71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0543 C6H7+ 1 79.0542 0.45
  81.0699 C6H9+ 1 81.0699 0.67
  93.0699 C7H9+ 1 93.0699 0.51
  95.0492 C6H7O+ 1 95.0491 0.24
  95.0856 C7H11+ 1 95.0855 1.03
  97.0648 C6H9O+ 1 97.0648 0.36
  105.07 C8H9+ 1 105.0699 1.17
  107.0856 C8H11+ 1 107.0855 0.71
  109.0649 C7H9O+ 1 109.0648 0.56
  111.0807 C7H11O+ 1 111.0804 2.41
  117.07 C9H9+ 1 117.0699 0.83
  119.0857 C9H11+ 1 119.0855 1.4
  121.0649 C8H9O+ 1 121.0648 0.88
  123.0805 C8H11O+ 1 123.0804 0.11
  135.0805 C9H11O+ 1 135.0804 0.54
  145.065 C10H9O+ 1 145.0648 1.71
  147.0805 C10H11O+ 1 147.0804 0.54
  159.0806 C11H11O+ 1 159.0804 0.71
  161.096 C11H13O+ 1 161.0961 -0.54
  171.0805 C12H11O+ 1 171.0804 0.28
  173.0961 C12H13O+ 1 173.0961 0.02
  183.0806 C13H11O+ 1 183.0804 1.09
  185.0961 C13H13O+ 1 185.0961 0.03
  187.0759 C12H11O2+ 1 187.0754 2.7
  187.1118 C13H15O+ 1 187.1117 0.05
  195.0803 C14H11O+ 1 195.0804 -0.81
  196.0882 C14H12O+ 1 196.0883 -0.25
  197.0963 C14H13O+ 1 197.0961 1.16
  199.1118 C14H15O+ 1 199.1117 0.32
  208.0882 C15H12O+ 1 208.0883 -0.1
  209.0964 C15H13O+ 1 209.0961 1.44
  211.1118 C15H15O+ 1 211.1117 0.08
  212.1195 C15H16O+ 1 212.1196 -0.34
  213.1275 C15H17O+ 1 213.1274 0.67
  221.0963 C16H13O+ 1 221.0961 0.72
  222.104 C16H14O+ 1 222.1039 0.18
  223.1118 C16H15O+ 1 223.1117 0.39
  225.1277 C16H17O+ 1 225.1274 1.55
  227.1438 C16H19O+ 1 227.143 3.24
  235.1118 C17H15O+ 1 235.1117 0.26
  237.1276 C17H17O+ 1 237.1274 0.79
  239.1432 C17H19O+ 1 239.143 0.67
  247.1124 C18H15O+ 1 247.1117 2.5
  248.12 C18H16O+ 1 248.1196 1.88
  249.1271 C18H17O+ 1 249.1274 -1.24
  251.1422 C18H19O+ 1 251.143 -3.4
  253.1223 C17H17O2+ 1 253.1223 -0.01
  262.1358 C19H18O+ 1 262.1352 2.22
  263.1435 C19H19O+ 1 263.143 1.59
  264.1513 C19H20O+ 1 264.1509 1.76
  265.1591 C19H21O+ 1 265.1587 1.59
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  79.0543 3433.2 77
  81.0699 5112.6 115
  93.0699 7785 175
  95.0492 3382 76
  95.0856 8379.8 189
  97.0648 1861 41
  105.07 4788.4 108
  107.0856 7630.8 172
  109.0649 7084.9 159
  111.0807 2585.1 58
  117.07 3771.9 85
  119.0857 3993 90
  121.0649 15118.3 340
  123.0805 2189.7 49
  135.0805 8833.1 199
  145.065 5669.4 127
  147.0805 44292.3 999
  159.0806 20428.1 460
  161.096 8210 185
  171.0805 30371.7 685
  173.0961 15092.6 340
  183.0806 4289.9 96
  185.0961 5693.1 128
  187.0759 2804.8 63
  187.1118 4542.1 102
  195.0803 3347.1 75
  196.0882 2775.6 62
  197.0963 9173.4 206
  199.1118 5118.7 115
  208.0882 3851 86
  209.0964 6042 136
  211.1118 5166.3 116
  212.1195 3285.6 74
  213.1275 3149 71
  221.0963 6178 139
  222.104 8804.2 198
  223.1118 6489.4 146
  225.1277 3876.2 87
  227.1438 2671.3 60
  235.1118 4440.9 100
  237.1276 10415.9 234
  239.1432 3877 87
  247.1124 3000.3 67
  248.12 2862.2 64
  249.1271 6918.1 156
  251.1422 3213.5 72
  253.1223 1584.8 35
  262.1358 3352.6 75
  263.1435 2733.7 61
  264.1513 2074.8 46
  265.1591 2754.9 62
//