ACCESSION: MSBNK-UFZ-WANA222305070APH
RECORD_TITLE: Prednisone; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00kb-0592000000-ff56b81f0c9f5f6497b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0701 C7H9+ 1 93.0699 2.15
  119.0857 C9H11+ 1 119.0855 1.23
  135.0806 C9H11O+ 1 135.0804 0.87
  137.096 C9H13O+ 1 137.0961 -0.49
  147.0806 C10H11O+ 1 147.0804 1.16
  153.0913 C9H13O2+ 1 153.091 1.7
  159.0808 C11H11O+ 1 159.0804 2.04
  161.0962 C11H13O+ 1 161.0961 0.88
  163.0756 C10H11O2+ 1 163.0754 1.49
  171.0807 C12H11O+ 1 171.0804 1.61
  173.0964 C12H13O+ 1 173.0961 1.52
  181.0863 C10H13O3+ 1 181.0859 2.11
  183.1022 C10H15O3+ 1 183.1016 3.52
  187.0756 C12H11O2+ 1 187.0754 1.39
  197.0963 C14H13O+ 1 197.0961 1.19
  209.0962 C15H13O+ 1 209.0961 0.74
  211.1118 C15H15O+ 1 211.1117 0.11
  213.1278 C15H17O+ 1 213.1274 2.06
  221.0951 C16H13O+ 1 221.0961 -4.48
  223.1123 C16H15O+ 1 223.1117 2.54
  225.1272 C16H17O+ 1 225.1274 -0.79
  235.1113 C17H15O+ 1 235.1117 -1.68
  237.1276 C17H17O+ 1 237.1274 0.91
  239.1071 C16H15O2+ 1 239.1067 1.97
  239.143 C17H19O+ 1 239.143 0.02
  253.1226 C17H17O2+ 1 253.1223 1.02
  253.159 C18H21O+ 1 253.1587 1.41
  255.1381 C17H19O2+ 1 255.138 0.56
  261.1277 C19H17O+ 1 261.1274 1.02
  263.1432 C19H19O+ 1 263.143 0.45
  265.159 C19H21O+ 1 265.1587 1.27
  267.1381 C18H19O2+ 1 267.138 0.62
  275.1433 C20H19O+ 1 275.143 0.82
  277.1589 C20H21O+ 1 277.1587 0.82
  279.138 C19H19O2+ 1 279.138 0.3
  281.1538 C19H21O2+ 1 281.1536 0.74
  283.1695 C19H23O2+ 1 283.1693 0.84
  287.1424 C21H19O+ 1 287.143 -2.17
  293.1533 C20H21O2+ 1 293.1536 -0.93
  295.1693 C20H23O2+ 1 295.1693 0.01
  297.1495 C19H21O3+ 1 297.1485 3.13
  305.1535 C21H21O2+ 1 305.1536 -0.25
  311.1647 C20H23O3+ 1 311.1642 1.77
  313.1798 C20H25O3+ 1 313.1798 -0.08
  323.1638 C21H23O3+ 1 323.1642 -1.23
  341.1748 C21H25O4+ 1 341.1747 0.17
  359.1841 C21H27O5+ 1 359.1853 -3.33
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  93.0701 4505.3 140
  119.0857 1804.8 56
  135.0806 8937.6 279
  137.096 1753.5 54
  147.0806 31952.4 999
  153.0913 4042.9 126
  159.0808 8170.8 255
  161.0962 5513.5 172
  163.0756 2873.8 89
  171.0807 12791.7 399
  173.0964 6949.4 217
  181.0863 3137.2 98
  183.1022 3107 97
  187.0756 5555.1 173
  197.0963 10444 326
  209.0962 2505.1 78
  211.1118 1889.3 59
  213.1278 5895.1 184
  221.0951 1495 46
  223.1123 2761.6 86
  225.1272 3002.6 93
  235.1113 2395.5 74
  237.1276 18202.5 569
  239.1071 3112.5 97
  239.143 4876 152
  253.1226 8965 280
  253.159 4083.9 127
  255.1381 11227 351
  261.1277 4332.1 135
  263.1432 10249.2 320
  265.159 16728.8 523
  267.1381 14840.1 463
  275.1433 2226.5 69
  277.1589 10988 343
  279.138 1511.5 47
  281.1538 5182.2 162
  283.1695 1784.6 55
  287.1424 2198.8 68
  293.1533 4655.1 145
  295.1693 19553.1 611
  297.1495 2463.6 77
  305.1535 10276.6 321
  311.1647 2613.2 81
  313.1798 12674.1 396
  323.1638 11383.7 355
  341.1748 14993.6 468
  359.1841 2254.8 70
//