ACCESSION: MSBNK-UFZ-WANA222311C9CFPH
RECORD_TITLE: Prednisone; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0072-0980000000-5b63a3640b52cbd1eaa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0696 C7H9+ 1 93.0699 -2.94
  95.0488 C6H7O+ 1 95.0491 -3.3
  95.0853 C7H11+ 1 95.0855 -2.58
  105.0695 C8H9+ 1 105.0699 -3.98
  107.0853 C8H11+ 1 107.0855 -2.5
  109.0645 C7H9O+ 1 109.0648 -2.52
  111.0804 C7H11O+ 1 111.0804 -0.41
  121.0645 C8H9O+ 1 121.0648 -2.08
  123.0802 C8H11O+ 1 123.0804 -1.94
  135.0801 C9H11O+ 1 135.0804 -2.51
  139.0751 C8H11O2+ 1 139.0754 -1.96
  147.0801 C10H11O+ 1 147.0804 -2.36
  159.0801 C11H11O+ 1 159.0804 -2.46
  161.0958 C11H13O+ 1 161.0961 -1.87
  171.08 C12H11O+ 1 171.0804 -2.67
  173.0957 C12H13O+ 1 173.0961 -2.45
  183.081 C13H11O+ 1 183.0804 3
  185.0953 C13H13O+ 1 185.0961 -4.43
  187.0749 C12H11O2+ 1 187.0754 -2.43
  187.1114 C13H15O+ 1 187.1117 -1.83
  195.0805 C14H11O+ 1 195.0804 0.21
  197.0958 C14H13O+ 1 197.0961 -1.4
  199.1113 C14H15O+ 1 199.1117 -2.13
  209.0955 C15H13O+ 1 209.0961 -2.64
  211.1111 C15H15O+ 1 211.1117 -2.88
  213.1273 C15H17O+ 1 213.1274 -0.33
  221.096 C16H13O+ 1 221.0961 -0.59
  223.1113 C16H15O+ 1 223.1117 -2.07
  225.1271 C16H17O+ 1 225.1274 -1.36
  227.1424 C16H19O+ 1 227.143 -2.81
  235.1115 C17H15O+ 1 235.1117 -0.91
  237.1268 C17H17O+ 1 237.1274 -2.62
  239.1058 C16H15O2+ 1 239.1067 -3.44
  239.1422 C17H19O+ 1 239.143 -3.67
  249.1268 C18H17O+ 1 249.1274 -2.34
  251.143 C18H19O+ 1 251.143 -0.24
  253.1224 C17H17O2+ 1 253.1223 0.23
  253.1582 C18H21O+ 1 253.1587 -1.85
  255.1372 C17H19O2+ 1 255.138 -3.05
  261.1268 C19H17O+ 1 261.1274 -2.39
  262.1359 C19H18O+ 1 262.1352 2.46
  263.1427 C19H19O+ 1 263.143 -1.31
  264.1507 C19H20O+ 1 264.1509 -0.78
  265.158 C19H21O+ 1 265.1587 -2.44
  267.1374 C18H19O2+ 1 267.138 -2.26
  277.1575 C20H21O+ 1 277.1587 -4.25
  281.1533 C19H21O2+ 1 281.1536 -1.2
  287.1429 C21H19O+ 1 287.143 -0.34
  293.1532 C20H21O2+ 1 293.1536 -1.42
  295.1683 C20H23O2+ 1 295.1693 -3.37
  297.1495 C19H21O3+ 1 297.1485 3.37
  311.1638 C20H23O3+ 1 311.1642 -1.35
  313.1788 C20H25O3+ 1 313.1798 -3.29
  323.1645 C21H23O3+ 1 323.1642 1
  341.1739 C21H25O4+ 1 341.1747 -2.46
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  93.0696 4022.3 120
  95.0488 2860.8 85
  95.0853 5113.3 152
  105.0695 1792.5 53
  107.0853 4012.7 119
  109.0645 4979.6 148
  111.0804 2121.2 63
  121.0645 6832.5 203
  123.0802 2979.5 88
  135.0801 9016.2 269
  139.0751 2844 84
  147.0801 33475.2 999
  159.0801 11029.9 329
  161.0958 8030.6 239
  171.08 16861.4 503
  173.0957 11689.5 348
  183.081 1854.2 55
  185.0953 3638.9 108
  187.0749 5074.1 151
  187.1114 7422.2 221
  195.0805 1909 56
  197.0958 11195 334
  199.1113 8938 266
  209.0955 3357.9 100
  211.1111 4679.2 139
  213.1273 4159.6 124
  221.096 2726.4 81
  223.1113 5274.1 157
  225.1271 5399.1 161
  227.1424 5400.9 161
  235.1115 3348.8 99
  237.1268 19859.7 592
  239.1058 1936.8 57
  239.1422 6454.2 192
  249.1268 4515 134
  251.143 3038.7 90
  253.1224 5540.1 165
  253.1582 4287.6 127
  255.1372 6773.3 202
  261.1268 2472.5 73
  262.1359 1818.6 54
  263.1427 7638.4 227
  264.1507 2766 82
  265.158 13894.2 414
  267.1374 8466 252
  277.1575 9204.8 274
  281.1533 3424.9 102
  287.1429 1929.2 57
  293.1532 2768 82
  295.1683 6126.9 182
  297.1495 1896 56
  311.1638 1531.4 45
  313.1788 4305.1 128
  323.1645 3767.3 112
  341.1739 1917.9 57
//