ACCESSION: MSBNK-BAFG-CSL2311106461
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Prednisone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₆O₅
CH$EXACT_MASS: 358.178
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$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: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.469 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00r2-0591000000-ca0a683961e6b83568d9
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
  43.0252 1.5 25
  67.0591 0.8 13
  69.037 0.7 12
  71.0527 0.6 10
  77.04 1 17
  79.0571 1.7 29
  81.0369 0.7 12
  81.0716 2.7 46
  83.0514 1.4 24
  85.0658 1.1 19
  91.0562 1.7 29
  93.0712 6.6 114
  95.0497 3.9 67
  95.0862 6.9 119
  97.0655 2.2 38
  99.0448 1.6 27
  101.0596 2.2 38
  105.0703 2.9 50
  107.0855 6.5 112
  109.0654 7.5 129
  109.1006 1.8 31
  111.0458 0.7 12
  111.08 4.9 84
  117.0702 2.5 43
  119.0859 4.8 82
  121.065 11.7 202
  121.1003 0.8 13
  123.0807 4.5 77
  125.0601 1.1 19
  125.0959 2.2 38
  129.0702 0.9 15
  131.0865 2.1 36
  133.0656 1.6 27
  133.1011 1.5 25
  135.0811 15.6 269
  137.0589 1.5 25
  137.095 2.4 41
  139.0749 4.1 70
  141.0713 0.6 10
  143.0828 0.7 12
  145.0649 3.3 57
  145.1028 0.9 15
  147.0809 57.8 999
  149.0961 1.4 24
  151.0762 1 17
  153.0705 1 17
  153.0911 5.3 91
  155.0844 0.6 10
  157.1001 0.9 15
  158.0722 2 34
  159.0809 21.7 375
  159.1115 0.7 12
  160.0885 1.1 19
  161.0963 12.5 216
  163.075 6.4 110
  165.0909 1.6 27
  167.0723 0.9 15
  167.0831 0.6 10
  169.0658 0.9 15
  169.1006 1.4 24
  171.0809 35.7 617
  172.0907 0.8 13
  173.0968 24.2 418
  175.0766 1.3 22
  175.1112 0.9 15
  177.0918 2.2 38
  179.0861 2.3 39
  181.0902 3.8 65
  182.0723 1.4 24
  183.079 4.8 82
  183.1025 4.3 74
  185.0604 2 34
  185.0971 8.9 153
  186.1067 1.3 22
  187.0767 6.7 115
  187.1113 12.1 209
  189.0903 3.4 58
  191.0853 0.8 13
  193.1 1.2 20
  195.0807 4.7 81
  196.0898 1.5 25
  197.0969 27.9 482
  198.1031 0.6 10
  199.1119 15.9 274
  201.0905 0.9 15
  201.1269 1.8 31
  203.1072 1.5 25
  205.1017 0.9 15
  207.1142 1.2 20
  208.0874 2.9 50
  209.0965 14.2 245
  209.1333 1.4 24
  210.1048 2.3 39
  211.083 0.7 12
  211.112 13 224
  212.1187 2.6 44
  213.093 3.1 53
  213.1286 11.5 198
  215.1075 5.2 89
  215.1434 0.9 15
  219.1164 2.4 41
  220.0924 1.3 22
  221.097 10.1 174
  221.1325 0.9 15
  222.1047 8.3 143
  223.1117 17.2 297
  224.1185 2.2 38
  225.0918 1.8 31
  225.128 13.2 228
  226.1355 0.9 15
  227.1092 3.4 58
  227.1435 11.9 205
  233.0962 1.5 25
  233.1327 0.8 13
  234.1045 2.8 48
  235.1122 14.7 254
  235.1491 1 17
  236.1193 1.5 25
  237.0958 1.2 20
  237.1282 55.4 957
  238.1 1.7 29
  238.1356 1.7 29
  239.1113 3.5 60
  239.1431 18.2 314
  240.1144 1.4 24
  241.1233 2.7 46
  242.131 0.6 10
  243.1156 1 17
  245.094 1.1 19
  245.1325 1.4 24
  246.1034 3.1 53
  247.1142 4.2 72
  247.1473 1.4 24
  248.1198 6 103
  249.0879 0.8 13
  249.1286 16.3 281
  250.1374 1.5 25
  251.1085 1.2 20
  251.1431 9.6 165
  252.1504 1.9 32
  253.123 19.3 333
  253.1576 9.9 171
  255.1041 0.7 12
  255.1385 20.5 354
  255.1713 1.2 20
  257.1268 0.7 12
  258.1018 1.2 20
  259.1146 1.4 24
  259.1451 2 34
  260.1207 1.9 32
  261.1279 14 241
  262.1363 8.7 150
  263.1071 1.6 27
  263.1437 29.4 508
  264.1142 1.3 22
  264.1513 11.5 198
  265.1218 1.9 32
  265.1596 41.5 717
  267.1096 0.8 13
  267.1388 28.8 497
  267.1733 6 103
  269.1535 1 17
  272.1209 4.3 74
  275.1045 1.1 19
  275.1453 7.9 136
  276.115 1.8 31
  277.1224 2.3 39
  277.1594 30.8 532
  279.1395 3.6 62
  280.147 1.9 32
  281.1541 12.4 214
  282.1613 1.3 22
  283.1362 1.3 22
  283.1689 3.2 55
  285.1516 0.6 10
  287.1437 9.7 167
  290.131 2.3 39
  292.146 3.6 62
  293.1553 14.5 250
  295.1297 0.6 10
  295.1439 0.6 10
  295.1704 26.8 463
  297.1497 6.9 119
  305.1538 17.4 300
  311.1652 5.7 98
  313.1822 17.4 300
  323.1644 22.2 383
  341.1752 14.3 247
//