ACCESSION: MSBNK-BAFG-CSL2311106448
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00dj-1960000000-e55c42ca5e5c4ddc5b45
PK$NUM_PEAK: 216
PK$PEAK: m/z int. rel.int.
  43.0245 1.4 36
  43.0311 1 26
  55.0229 0.6 15
  55.0587 0.8 20
  65.0414 0.4 10
  67.0584 3.2 83
  69.0365 1.5 39
  69.0749 0.7 18
  71.0535 0.6 15
  77.0413 3.5 91
  79.0567 6.1 158
  81.0365 0.6 15
  81.0726 3.7 96
  83.0518 0.7 18
  85.0668 0.4 10
  91.0556 13.4 348
  91.0797 0.5 13
  93.0716 6 156
  95.0498 3.6 93
  95.0864 4.9 127
  97.0656 1.3 33
  99.0448 0.8 20
  103.0558 1.2 31
  105.0704 7.4 192
  107.0501 1.6 41
  107.0862 7.1 184
  109.064 4.4 114
  109.1008 0.6 15
  111.0439 0.6 15
  111.0796 0.9 23
  115.0542 2.6 67
  116.0618 0.9 23
  117.0706 4.6 119
  119.0515 0.5 13
  119.0855 8 208
  121.0649 14.3 372
  121.0976 0.6 15
  123.0798 1.3 33
  125.0963 0.4 10
  127.0538 1.2 31
  128.0625 2.6 67
  129.0709 3.6 93
  130.0804 0.6 15
  131.0476 1.1 28
  131.086 5.1 132
  132.0586 2.8 72
  133.0656 1.7 44
  133.1007 1.2 31
  135.0803 5.7 148
  137.0613 0.7 18
  137.0975 0.5 13
  141.0695 6.2 161
  142.0777 1.1 28
  143.0859 2.7 70
  144.0571 3.5 91
  144.097 0.6 15
  145.0655 8.2 213
  145.0999 2.1 54
  146.0732 4.5 117
  147.0804 38.4 999
  152.0634 0.8 20
  153.0698 4 104
  154.0787 1.1 28
  155.0853 2.7 70
  156.0958 0.5 13
  157.0654 2.5 65
  157.1035 0.9 23
  158.0724 8.9 231
  159.0805 19.9 517
  160.0884 1.1 28
  161.0622 0.7 18
  161.0963 4.8 124
  163.0771 1.7 44
  165.0708 3.6 93
  166.0796 1.9 49
  167.085 3.3 85
  168.0577 1 26
  168.0932 0.4 10
  169.0639 3.1 80
  169.1015 2.2 57
  170.0743 2 52
  171.0804 32.5 845
  172.0892 1.6 41
  173.0965 11.5 299
  175.0717 0.6 15
  177.0694 0.5 13
  178.0789 3.3 85
  179.0851 8.6 223
  180.0939 1.5 39
  181.0647 4.1 106
  181.1001 2.3 59
  182.0727 4.8 124
  183.0807 7.5 195
  183.1148 1.4 36
  184.0891 3 78
  185.0614 1 26
  185.0972 4.8 124
  186.1061 1.3 33
  187.0758 3.2 83
  187.1122 3.2 83
  189.0703 0.9 23
  189.0916 1.7 44
  190.0796 1.5 39
  191.0855 3.7 96
  192.0935 1.7 44
  193.1013 3.9 101
  194.0727 3.2 83
  194.1097 1.6 41
  195.0806 8.5 221
  195.1174 1.2 31
  196.089 5.7 148
  197.0962 9.2 239
  197.1297 0.7 18
  198.1039 1.6 41
  199.1113 3.5 91
  201.1192 0.5 13
  202.0765 1.2 31
  203.0848 2.3 59
  204.0932 2.7 70
  205.0675 1.1 28
  205.1006 2.9 75
  206.0726 2.2 57
  206.1092 1 26
  207.0793 5.7 148
  207.1171 2.3 59
  208.0886 9.4 244
  208.11 0.5 13
  209.0961 11.6 301
  209.1306 1 26
  210.1038 5.6 145
  211.0744 0.5 13
  211.1121 5 130
  212.0806 0.5 13
  212.1202 2.8 72
  213.0904 0.7 18
  213.1262 1.9 49
  215.0889 2.1 54
  215.1093 1.1 28
  216.0923 1.2 31
  217.1024 1 26
  218.0716 1.1 28
  218.1096 0.6 15
  219.0814 3.4 88
  219.1178 2.2 57
  220.0887 3.2 83
  220.1261 0.5 13
  221.0962 10.9 283
  221.133 1.2 31
  222.1042 20.1 522
  223.0785 0.5 13
  223.1114 9.1 236
  224.0812 0.8 20
  224.1216 2.4 62
  225.0919 1 26
  225.1275 2.8 72
  226.1372 0.8 20
  227.0847 0.7 18
  227.1095 0.4 10
  227.1429 2.2 57
  228.0927 0.7 18
  229.1005 2.3 59
  230.1117 0.8 20
  231.0806 2.8 72
  231.1166 1.7 44
  232.0884 2.3 59
  232.1233 1 26
  233.0949 5.6 145
  233.1304 0.5 13
  234.1042 5.5 143
  235.1125 8 208
  236.1183 2.2 57
  237.0906 1 26
  237.128 9 234
  238.0987 1.9 49
  238.1387 2.3 59
  239.1051 1.1 28
  239.1455 2.2 57
  241.1024 0.4 10
  243.1156 1.3 33
  244.0894 0.7 18
  245.0971 3.3 85
  245.1343 0.8 20
  246.1051 3.3 85
  247.1114 6.8 176
  247.1502 0.9 23
  248.0867 0.5 13
  248.1186 6.3 163
  249.1286 10.9 283
  250.1384 1.3 33
  251.1068 0.5 13
  251.1435 1.4 36
  252.1507 0.6 15
  253.1189 0.9 23
  253.1583 0.4 10
  255.1362 0.8 20
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  257.1316 0.5 13
  258.1058 1 26
  259.1113 1.1 28
  260.1183 1.2 31
  261.127 1.6 41
  262.0996 0.5 13
  262.1356 2.9 75
  263.1069 0.8 20
  263.1427 3.3 85
  264.119 0.4 10
  264.1504 1.1 28
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  271.1156 0.5 13
  272.1194 1.8 46
  275.1106 0.8 20
  275.1436 1 26
  277.1218 0.8 20
  277.1612 0.8 20
  292.1449 1.3 33
//