ACCESSION: MSBNK-BAFG-CSL2311106451
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00dj-1890000000-65a7f56cb9083462f651
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
  43.024 1.6 32
  55.0583 0.6 12
  67.0577 2.1 42
  69.0377 1 20
  69.0734 0.8 16
  71.0521 0.7 14
  77.0404 1.9 38
  79.0566 3.5 70
  81.0716 4.7 95
  83.0501 1.1 22
  85.0687 0.7 14
  91.0552 6.2 125
  93.0712 7.7 156
  95.0502 3.9 79
  95.0855 5.9 119
  97.065 1.6 32
  99.0442 1 20
  101.0595 0.8 16
  105.0698 4.7 95
  107.048 0.8 16
  107.0584 0.5 10
  107.0856 8.1 164
  109.0645 5.3 107
  109.1004 1.4 28
  111.0452 1.1 22
  111.0811 2.3 46
  115.0551 1.3 26
  117.0698 3.1 62
  119.0855 6.4 129
  121.0642 15.4 312
  123.08 3.3 66
  125.0974 1.4 28
  128.0617 1.6 32
  129.0696 2 40
  131.047 0.7 14
  131.0848 4.3 87
  132.058 1.2 24
  133.064 2.5 50
  133.1009 1.1 22
  135.0804 10.6 214
  137.0572 0.8 16
  137.0946 1.3 26
  139.0742 1.2 24
  141.0701 2.7 54
  142.0786 0.8 16
  143.0851 2 40
  144.0582 1.1 22
  145.0646 6 121
  145.0995 1.4 28
  146.0732 2.2 44
  147.0803 49.3 999
  149.0936 0.5 10
  153.0692 1.8 36
  153.0908 1.6 32
  155.0851 1.2 24
  157.0649 1.2 24
  157.0991 0.9 18
  158.0733 5.5 111
  159.0804 25.5 516
  160.0899 1.6 32
  161.0601 0.7 14
  161.0956 9.1 184
  163.0741 3.1 62
  165.0698 1.4 28
  165.0867 0.6 12
  166.0788 0.9 18
  167.0855 2.1 42
  169.0646 2 40
  169.1034 1.8 36
  170.0703 0.8 16
  171.0803 37.4 757
  171.1124 1 20
  172.0887 1.2 24
  173.0958 18.5 374
  175.0735 0.6 12
  175.1116 1.1 22
  177.092 0.8 16
  178.0782 1.1 22
  179.0855 7.1 143
  180.0922 1.1 22
  181.0645 1.9 38
  181.1002 2 40
  182.0732 2.8 56
  183.0808 7.6 154
  183.1137 0.9 18
  184.0896 1.7 34
  185.0602 2.2 44
  185.0962 7.7 156
  186.1037 2.2 44
  187.0745 3.6 72
  187.1105 7.7 156
  189.0886 2.9 58
  190.0762 0.5 10
  191.0887 1.4 28
  193.1012 3 60
  194.0733 1.6 32
  194.1099 1.6 32
  195.0793 5.6 113
  195.1169 1.6 32
  196.0881 4.4 89
  197.096 15.4 312
  198.104 1.6 32
  199.1112 9 182
  201.0885 0.9 18
  202.0766 0.6 12
  203.0852 1.4 28
  204.0924 2 40
  205.1005 2.1 42
  206.073 0.7 14
  206.1084 0.7 14
  207.0818 2.3 46
  207.1143 2 40
  208.0884 7.2 145
  209.0969 14.3 289
  209.1317 2.9 58
  210.1041 6.3 127
  211.079 0.7 14
  211.1112 11.1 224
  212.1194 4.7 95
  213.091 1.3 26
  213.1273 5 101
  215.0853 0.7 14
  215.1063 2.3 46
  216.0953 0.7 14
  217.0997 1.3 26
  218.0735 0.5 10
  218.1077 0.7 14
  219.0798 2.6 52
  219.1157 3.3 66
  220.0888 2.6 52
  221.0962 8.2 166
  221.1304 1.6 32
  222.1037 19.6 397
  223.1114 14.8 299
  224.0824 0.8 16
  224.1189 3.1 62
  225.0901 1.4 28
  225.1274 8.4 170
  226.0972 0.5 10
  227.1106 1.3 26
  227.1425 7.2 145
  229.1021 1.2 24
  230.1112 1 20
  231.0815 2.1 42
  231.117 1 20
  232.0866 1.4 28
  232.1263 0.7 14
  233.098 3.8 77
  233.1317 1 20
  234.1046 4.5 91
  235.1117 10.6 214
  236.1195 2.9 58
  237.0917 0.9 18
  237.1272 25.7 520
  237.1608 0.9 18
  238.0996 2.2 44
  238.1349 3.3 66
  239.1077 3.7 74
  239.143 8.1 164
  240.119 1.1 22
  241.1257 0.6 12
  243.116 1 20
  244.0877 0.9 18
  245.0956 2.4 48
  245.132 1.2 24
  246.1041 4.6 93
  247.1105 5 101
  247.1453 1.6 32
  248.1196 7.3 147
  249.0922 1 20
  249.1276 15.6 316
  250.1358 2.1 42
  251.1053 1 20
  251.1419 5 101
  252.1499 1.5 30
  253.1217 7.5 151
  253.1596 2.4 48
  255.1378 3.1 62
  257.0984 1 20
  257.1403 0.9 18
  258.1046 1.2 24
  258.1264 0.7 14
  259.1123 1.7 34
  260.1182 3.6 72
  261.1272 4.9 99
  262.1019 0.6 12
  262.1348 6.9 139
  263.1079 1.1 22
  263.1423 10.4 210
  264.1127 0.9 18
  264.15 5 101
  265.1247 1.4 28
  265.1586 15.8 320
  266.1303 0.6 12
  267.138 4.7 95
  267.1731 1 20
  269.1555 0.6 12
  271.1137 0.8 16
  272.1197 3.2 64
  275.1024 1 20
  275.143 3.2 64
  276.115 0.6 12
  277.1218 1.8 36
  277.1586 6.1 123
  279.1363 1.5 30
  280.1447 0.5 10
  281.1541 2.1 42
  282.1621 0.5 10
  285.118 0.6 12
  287.1453 1.9 38
  290.1319 1.5 30
  292.1492 2 40
  293.155 3.4 68
  295.1679 2.6 52
  297.1448 0.8 16
  305.15 1.4 28
  311.167 0.8 16
  323.1628 1.9 38
//