ACCESSION: MSBNK-Athens_Univ-AU240101
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2401

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$EXACT_MASS: 358.1780239
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.179 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 359.1851
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0019000000-e264b6f602ae2489e5ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  147.0794 C10H11O+ 1 147.0804 -7.1
  159.0787 C11H11O+ 1 159.0804 -11.1
  161.0961 C11H13O+ 1 161.0961 -0.13
  171.0791 C12H11O+ 1 171.0804 -7.62
  173.094 C12H13O+ 1 173.0961 -11.96
  181.0853 C10H13O3+ 1 181.0859 -3.57
  183.1003 C10H15O3+ 1 183.1016 -7.04
  187.0743 C12H11O2+ 1 187.0754 -5.56
  197.0953 C14H13O+ 1 197.0961 -3.95
  213.1275 C15H17O+ 1 213.1274 0.72
  225.127 C16H17O+ 1 225.1274 -1.91
  237.1269 C17H17O+ 1 237.1274 -1.95
  239.106 C16H15O2+ 1 239.1067 -2.75
  253.1211 C17H17O2+ 1 253.1223 -4.75
  255.1368 C17H19O2+ 1 255.138 -4.4
  261.1272 C19H17O+ 1 261.1274 -0.73
  263.1422 C19H19O+ 1 263.143 -3.31
  265.1577 C19H21O+ 1 265.1587 -3.72
  266.1601 C18[13]CH21O+ 1 266.1626 -9.51
  267.1365 C18H19O2+ 1 267.138 -5.57
  268.1417 C17[13]CH19O2+ 1 268.1419 -0.74
  277.1575 C20H21O+ 1 277.1587 -4.29
  281.1538 C19H21O2+ 1 281.1536 0.6
  283.1684 C19H23O2+ 1 283.1693 -3.03
  287.1433 C21H19O+ 1 287.143 1.01
  293.1531 C20H21O2+ 1 293.1536 -1.71
  295.1678 C20H23O2+ 1 295.1693 -4.94
  296.1717 C19[13]CH23O2+ 1 296.1732 -5.06
  297.1459 C19H21O3+ 1 297.1485 -8.92
  305.1534 C21H21O2+ 1 305.1536 -0.57
  306.1572 C20[13]CH21O2+ 1 306.1575 -1.12
  311.1651 C20H23O3+ 1 311.1642 2.93
  313.1793 C20H25O3+ 1 313.1798 -1.71
  314.183 C19[13]CH25O3+ 1 314.1837 -2.29
  323.1633 C21H23O3+ 1 323.1642 -2.7
  324.1664 C20[13]CH23O3+ 1 324.1681 -5.28
  341.1742 C21H25O4+ 1 341.1747 -1.46
  342.1765 C20[13]CH25O4+ 1 342.1786 -6.17
  343.1839 C19[13]C2H25O4+ 1 343.182 5.62
  359.1852 C21H27O5+ 1 359.1853 -0.24
  360.1885 C20[13]CH27O5+ 1 360.1892 -1.86
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  147.0794 5508 27
  159.0787 1448 7
  161.0961 1076 5
  171.0791 1976 9
  173.094 1276 6
  181.0853 1588 8
  183.1003 1904 9
  187.0743 1048 5
  197.0953 1652 8
  213.1275 1892 9
  225.127 1180 5
  237.1269 4192 21
  239.106 2120 10
  253.1211 1708 8
  255.1368 1260 6
  261.1272 1680 8
  263.1422 2616 13
  265.1577 5292 26
  266.1601 1216 6
  267.1365 5240 26
  268.1417 1532 7
  277.1575 2232 11
  281.1538 1676 8
  283.1684 3344 16
  287.1433 1184 5
  293.1531 1656 8
  295.1678 9652 48
  296.1717 2868 14
  297.1459 1352 6
  305.1534 7148 36
  306.1572 2104 10
  311.1651 2076 10
  313.1793 16428 83
  314.183 2912 14
  323.1633 16672 84
  324.1664 3136 15
  341.1742 51960 262
  342.1765 10768 54
  343.1839 1812 9
  359.1852 197420 999
  360.1885 41356 209
//