ACCESSION: MSBNK-Athens_Univ-AU219607
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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: 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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.716 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 372.2258
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$SPLASH: splash10-0a4i-0019000000-f4bcbe2cea39f49c7f2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
147.0811 C10H11O+ 1 147.0804 4.58
159.0793 C11H11O+ 1 159.0804 -7.36
171.0804 C12H11O+ 1 171.0804 -0.28
172.1318 C6H20O5+ 1 172.1305 7.45
173.0954 C12H13O+ 1 173.0961 -4.19
181.0849 C10H13O3+ 1 181.0859 -5.83
183.1016 C10H15O3+ 1 183.1016 0.31
197.097 C14H13O+ 1 197.0961 4.55
213.1281 C15H17O+ 1 213.1274 3.28
237.129 C17H17O+ 1 237.1274 6.63
239.1056 C16H15O2+ 1 239.1067 -4.61
253.1244 C17H17O2+ 1 253.1223 8.41
255.1381 C17H19O2+ 1 255.138 0.71
261.1298 C19H17O+ 1 261.1274 9.33
263.1466 C19H19O+ 1 263.143 13.42
265.1591 C19H21O+ 1 265.1587 1.64
267.1398 C18H19O2+ 1 267.138 6.77
268.144 C18H20O2+ 1 268.1458 -6.8
277.161 C20H21O+ 1 277.1587 8.49
281.1539 C19H21O2+ 1 281.1536 1.19
283.1696 C19H23O2+ 1 283.1693 1.33
287.1452 C21H19O+ 1 287.143 7.59
293.1517 C20H21O2+ 1 293.1536 -6.5
295.1698 C20H23O2+ 1 295.1693 2.01
296.1761 C20H24O2+ 1 296.1771 -3.34
297.1476 C19H21O3+ 1 297.1485 -2.95
305.1542 C21H21O2+ 1 305.1536 1.94
306.1602 C21H22O2+ 1 306.1614 -4.17
311.1648 C20H23O3+ 1 311.1642 1.92
313.1824 C20H25O3+ 1 313.1798 8.27
314.1842 C19[13]CH25O3+ 1 314.1837 1.43
323.166 C21H23O3+ 1 323.1642 5.51
324.1678 C20[13]CH23O3+ 1 324.1681 -0.77
341.1769 C21H25O4+ 1 341.1747 6.2
342.1799 C20[13]CH25O4+ 1 342.1786 3.74
359.1881 C21H27O5+ 1 359.1853 7.66
360.1911 C20[13]CH27O5+ 1 360.1892 5.23
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
147.0811 1288 34
159.0793 324 8
171.0804 536 14
172.1318 400 10
173.0954 432 11
181.0849 496 13
183.1016 456 12
197.097 324 8
213.1281 500 13
237.129 816 22
239.1056 324 8
253.1244 496 13
255.1381 404 10
261.1298 544 14
263.1466 404 10
265.1591 1028 27
267.1398 1652 44
268.144 324 8
277.161 596 16
281.1539 472 12
283.1696 496 13
287.1452 312 8
293.1517 472 12
295.1698 2260 61
296.1761 728 19
297.1476 312 8
305.1542 1716 46
306.1602 492 13
311.1648 644 17
313.1824 4060 110
314.1842 964 26
323.166 3376 91
324.1678 744 20
341.1769 10332 280
342.1799 2032 55
359.1881 36772 999
360.1911 9004 244
//
