ACCESSION: MSBNK-Athens_Univ-AU219601
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2196

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: C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
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 7.161 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$FOCUSED_ION: BASE_PEAK 359.1876
MS$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 1.99.10

PK$SPLASH: splash10-0a4i-0019000000-d5b5ef89fce8ee6966ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  135.0816 C9H11O+ 1 135.0804 8.67
  137.0957 C9H13O+ 1 137.0961 -2.77
  147.0806 C10H11O+ 1 147.0804 1
  159.0808 C11H11O+ 1 159.0804 2.44
  161.0967 C11H13O+ 1 161.0961 3.65
  171.0813 C12H11O+ 1 171.0804 4.91
  173.0978 C12H13O+ 1 173.0961 9.86
  181.0852 C10H13O3+ 1 181.0859 -4
  183.1025 C10H15O3+ 1 183.1016 4.85
  197.0959 C14H13O+ 1 197.0961 -1.04
  213.1281 C15H17O+ 1 213.1274 3.39
  237.1263 C17H17O+ 1 237.1274 -4.49
  239.1079 C16H15O2+ 1 239.1067 5.06
  253.1223 C17H17O2+ 1 253.1223 -0.11
  255.136 C17H19O2+ 1 255.138 -7.6
  261.1303 C19H17O+ 1 261.1274 11.11
  263.1423 C19H19O+ 1 263.143 -2.92
  264.1515 C19H20O+ 1 264.1509 2.56
  265.1594 C19H21O+ 1 265.1587 2.53
  266.1632 C19H22O+ 1 266.1665 -12.52
  267.1389 C18H19O2+ 1 267.138 3.66
  268.1408 C18H20O2+ 1 268.1458 -18.53
  277.1597 C20H21O+ 1 277.1587 3.68
  281.1552 C19H21O2+ 1 281.1536 5.51
  283.1701 C19H23O2+ 1 283.1693 3.06
  287.1458 C21H19O+ 1 287.143 9.43
  293.1539 C20H21O2+ 1 293.1536 1.09
  295.1707 C20H23O2+ 1 295.1693 5.03
  296.1751 C20H24O2+ 1 296.1771 -6.77
  297.1483 C19H21O3+ 1 297.1485 -0.68
  305.154 C21H21O2+ 1 305.1536 1.2
  306.1582 C21H22O2+ 1 306.1614 -10.62
  311.1639 C20H23O3+ 1 311.1642 -0.86
  313.1801 C20H25O3+ 1 313.1798 0.89
  314.1844 C19[13]CH25O3+ 1 314.1837 2.11
  323.1659 C21H23O3+ 1 323.1642 5.49
  324.1701 C20[13]CH23O3+ 1 324.1681 6.25
  341.1769 C21H25O4+ 1 341.1747 6.21
  342.1797 C21H26O4+ 1 342.1826 -8.24
  343.182 C20[13]CH26O4+ 1 343.1865 -12.98
  359.1877 C21H27O5+ 1 359.1853 6.71
  360.1908 C20[13]CH27O5+ 1 360.1892 4.43
  361.1936 C19[13]C2H27O5+ 1 361.1926 2.82
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  135.0816 532 5
  137.0957 472 5
  147.0806 2984 32
  159.0808 532 5
  161.0967 700 7
  171.0813 920 10
  173.0978 468 5
  181.0852 840 9
  183.1025 968 10
  197.0959 788 8
  213.1281 928 10
  237.1263 2408 26
  239.1079 1384 15
  253.1223 724 7
  255.136 576 6
  261.1303 1304 14
  263.1423 1124 12
  264.1515 508 5
  265.1594 2712 29
  266.1632 832 9
  267.1389 3172 34
  268.1408 692 7
  277.1597 1176 12
  281.1552 912 10
  283.1701 1192 13
  287.1458 604 6
  293.1539 948 10
  295.1707 5092 55
  296.1751 908 9
  297.1483 456 5
  305.154 4108 45
  306.1582 904 9
  311.1639 1396 15
  313.1801 8520 93
  314.1844 1992 21
  323.1659 6604 72
  324.1701 1340 14
  341.1769 22592 248
  342.1797 7004 77
  343.182 1140 12
  359.1877 90848 999
  360.1908 18096 198
  361.1936 3564 39
//