ACCESSION: MSBNK-BAFG-CSL2311106449
RECORD_TITLE: Prednisone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05fs-1940000000-ff8c51a0e037e555fcfe
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  43.0255 2.3 113
  53.0439 0.5 24
  55.0225 0.8 39
  55.0595 1.1 54
  65.0425 0.8 39
  67.0576 3 148
  69.0374 1 49
  69.073 0.5 24
  77.0408 5.8 286
  79.0563 5.8 286
  81.0714 3.3 163
  83.0531 0.6 29
  91.0556 16.7 825
  93.0708 4.8 237
  95.0502 2.8 138
  95.086 3.3 163
  97.0666 0.7 34
  103.0549 1.4 69
  104.0637 0.5 24
  105.0694 6.5 321
  107.0494 2 98
  107.0855 2.3 113
  109.0645 1.8 89
  111.0812 0.5 24
  115.0537 6.4 316
  116.0611 1.3 64
  117.0698 4.5 222
  119.0503 0.6 29
  119.085 7.9 390
  121.0644 11.5 568
  123.0796 0.8 39
  127.0537 1.7 84
  128.0618 6.8 336
  129.0692 4.8 237
  130.078 1.7 84
  131.0494 2.5 123
  131.0851 5.3 262
  132.0564 5.4 267
  133.0635 0.9 44
  133.101 0.7 34
  135.0795 2.3 113
  137.0594 0.5 24
  141.0696 7.9 390
  142.0764 1.5 74
  143.0858 2.6 128
  144.0568 4.9 242
  145.0646 9.1 450
  145.1013 1.5 74
  146.072 6.6 326
  147.0797 20.2 999
  151.0551 0.7 34
  152.0617 2.6 128
  153.0694 4.7 232
  154.0785 1.6 79
  155.084 2.7 133
  157.0642 2.2 108
  157.1024 0.9 44
  158.0727 10 494
  159.0797 9.9 489
  160.0894 1 49
  161.0944 2.7 133
  163.0751 0.6 29
  165.069 6.2 306
  166.0766 2.4 118
  167.0857 2.7 133
  168.0563 1.7 84
  168.0951 0.6 29
  169.062 5.2 257
  169.0992 1.9 93
  170.0718 2.8 138
  171.0801 19.3 954
  171.1027 0.6 29
  172.0884 0.9 44
  173.0953 5.6 276
  177.0699 0.8 39
  178.0776 4.8 237
  179.0847 10.2 504
  180.0921 1.7 84
  181.064 6.7 331
  181.1005 1.4 69
  182.0717 5.5 272
  183.0796 4.1 202
  184.0886 2.2 108
  185.0602 0.5 24
  185.0957 2.1 103
  186.1041 0.8 39
  187.0748 0.8 39
  187.1113 0.9 44
  189.0697 2 98
  189.0913 0.6 29
  190.0782 1.6 79
  191.0853 3.9 192
  192.0933 2.4 118
  193.1005 3.1 153
  194.0725 4.1 202
  194.1083 2 98
  195.08 9 445
  195.1121 0.5 24
  196.0874 4.3 212
  197.0949 5.2 257
  198.1015 0.9 44
  199.1107 0.9 44
  201.0697 0.8 39
  202.0765 2.3 113
  203.085 3.3 163
  204.0923 2.1 103
  205.0656 1.7 84
  205.1006 2.7 133
  206.0735 1.8 89
  206.1085 0.9 44
  207.0803 8.2 405
  207.1197 1.3 64
  208.0885 7.4 365
  209.0958 6.9 341
  210.1023 2.8 138
  211.1118 1.6 79
  212.1202 1.1 54
  215.0851 4.5 222
  216.0925 1.3 64
  217.1007 1.8 89
  218.0728 1.6 79
  218.1092 1 49
  219.0792 4.2 207
  219.1152 1.4 69
  220.0875 2.9 143
  221.0954 7.8 385
  221.1301 0.5 24
  222.1026 9 445
  223.0752 0.6 29
  223.1094 3.8 187
  224.0839 0.5 24
  224.1162 0.7 34
  225.1266 1 49
  227.082 0.6 29
  227.1034 0.6 29
  227.148 0.4 19
  228.0927 1.1 54
  229.1012 2 98
  230.1097 1 49
  231.0806 3.6 178
  231.1169 0.9 44
  232.0878 2.5 123
  233.0956 5.4 267
  234.1048 3.5 173
  235.1111 2.7 133
  236.119 0.9 44
  237.1279 2.4 118
  238.0986 0.7 34
  238.1319 0.6 29
  239.1433 1.1 54
  241.1001 0.6 29
  242.1088 0.7 34
  243.1145 1 49
  244.0883 0.7 34
  245.0966 2.9 143
  246.103 1.8 89
  247.1109 3.8 187
  248.1181 1.9 93
  249.1265 3.4 168
  257.0968 1.2 59
  259.11 0.5 24
  260.0831 0.6 29
  260.1209 0.7 34
  261.1294 0.7 34
  263.1395 0.7 34
  264.1489 0.4 19
//