ACCESSION: MSBNK-UFZ-WANA222313D9F1PH
RECORD_TITLE: Prednisone; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-006t-1950000000-d4147a37b0988a1ce51d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.77
  81.0697 C6H9+ 1 81.0699 -1.87
  93.0697 C7H9+ 1 93.0699 -1.79
  95.0491 C6H7O+ 1 95.0491 -0.49
  95.0853 C7H11+ 1 95.0855 -1.94
  97.0647 C6H9O+ 1 97.0648 -1.06
  105.0695 C8H9+ 1 105.0699 -3.84
  107.0853 C8H11+ 1 107.0855 -2.42
  109.0645 C7H9O+ 1 109.0648 -2.52
  111.0801 C7H11O+ 1 111.0804 -3.5
  117.0701 C9H9+ 1 117.0699 1.88
  119.0854 C9H11+ 1 119.0855 -0.97
  121.0646 C8H9O+ 1 121.0648 -1.45
  123.0803 C8H11O+ 1 123.0804 -1.19
  135.0802 C9H11O+ 1 135.0804 -2.06
  139.0749 C8H11O2+ 1 139.0754 -2.95
  145.0648 C10H9O+ 1 145.0648 -0.28
  147.0801 C10H11O+ 1 147.0804 -2.26
  159.0801 C11H11O+ 1 159.0804 -2.46
  161.0957 C11H13O+ 1 161.0961 -2.53
  163.0749 C10H11O2+ 1 163.0754 -2.83
  171.08 C12H11O+ 1 171.0804 -2.31
  173.0957 C12H13O+ 1 173.0961 -2.36
  183.0801 C13H11O+ 1 183.0804 -2
  185.0957 C13H13O+ 1 185.0961 -2.28
  187.0749 C12H11O2+ 1 187.0754 -2.19
  187.1113 C13H15O+ 1 187.1117 -2.48
  196.0883 C14H12O+ 1 196.0883 0.14
  197.0958 C14H13O+ 1 197.0961 -1.47
  199.1114 C14H15O+ 1 199.1117 -1.74
  208.0887 C15H12O+ 1 208.0883 2.24
  209.0956 C15H13O+ 1 209.0961 -2.13
  211.1113 C15H15O+ 1 211.1117 -2.23
  212.1199 C15H16O+ 1 212.1196 1.6
  213.1272 C15H17O+ 1 213.1274 -0.83
  221.0956 C16H13O+ 1 221.0961 -2.25
  222.1035 C16H14O+ 1 222.1039 -2.02
  223.111 C16H15O+ 1 223.1117 -3.17
  225.1268 C16H17O+ 1 225.1274 -2.65
  227.1428 C16H19O+ 1 227.143 -1
  235.1109 C17H15O+ 1 235.1117 -3.57
  237.127 C17H17O+ 1 237.1274 -1.59
  239.1425 C17H19O+ 1 239.143 -2.39
  247.1113 C18H15O+ 1 247.1117 -1.88
  248.1187 C18H16O+ 1 248.1196 -3.59
  249.1266 C18H17O+ 1 249.1274 -3.26
  251.1423 C18H19O+ 1 251.143 -2.92
  253.1221 C17H17O2+ 1 253.1223 -0.92
  253.1587 C18H21O+ 1 253.1587 0.01
  255.1375 C17H19O2+ 1 255.138 -1.61
  261.127 C19H17O+ 1 261.1274 -1.57
  262.1349 C19H18O+ 1 262.1352 -1.04
  263.1423 C19H19O+ 1 263.143 -2.71
  264.15 C19H20O+ 1 264.1509 -3.21
  265.1585 C19H21O+ 1 265.1587 -0.83
  275.1425 C20H19O+ 1 275.143 -2.07
  277.1576 C20H21O+ 1 277.1587 -4.03
  281.1536 C19H21O2+ 1 281.1536 -0.01
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  79.0541 1252.2 36
  81.0697 4168.5 122
  93.0697 6317.2 185
  95.0491 2841.2 83
  95.0853 5879.8 172
  97.0647 1266.1 37
  105.0695 2255.1 66
  107.0853 4722.9 138
  109.0645 3991.5 117
  111.0801 1495.1 43
  117.0701 1245 36
  119.0854 2274.5 66
  121.0646 8163.1 239
  123.0803 2313.8 67
  135.0802 7814.3 229
  139.0749 1310.2 38
  145.0648 2403.6 70
  147.0801 34062 999
  159.0801 14924.6 437
  161.0957 4365.3 128
  163.0749 1997.4 58
  171.08 18620.5 546
  173.0957 11304.7 331
  183.0801 2863 83
  185.0957 3209.7 94
  187.0749 4742.3 139
  187.1113 4862.9 142
  196.0883 1429.2 41
  197.0958 9938.7 291
  199.1114 7052.5 206
  208.0887 1450.7 42
  209.0956 5184.3 152
  211.1113 5001.8 146
  212.1199 1408.3 41
  213.1272 2482.9 72
  221.0956 3520.3 103
  222.1035 4145.6 121
  223.111 4820.6 141
  225.1268 4684.5 137
  227.1428 4585.7 134
  235.1109 3698 108
  237.127 15843.6 464
  239.1425 4749.5 139
  247.1113 1240 36
  248.1187 2297 67
  249.1266 6518.8 191
  251.1423 2460.7 72
  253.1221 3317.1 97
  253.1587 1502.6 44
  255.1375 3274.1 96
  261.127 1555.8 45
  262.1349 2430.4 71
  263.1423 5210.6 152
  264.15 1767 51
  265.1585 6117.5 179
  275.1425 1325.2 38
  277.1576 3120.4 91
  281.1536 1032.1 30
//