ACCESSION: MSBNK-BAFG-CSL2311106452
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$SPLASH: splash10-00dj-1890000000-be6bd1a5e6b589a8ac6e
PK$NUM_PEAK: 224
PK$PEAK: m/z int. rel.int.
  43.0256 1.7 48
  55.0588 0.6 16
  67.0575 0.8 22
  69.0369 0.9 25
  69.0706 0.7 19
  77.0411 2.1 59
  79.0554 3.4 96
  81.0721 3.1 87
  83.0506 1.1 31
  91.0548 5.5 155
  91.0685 0.4 11
  91.0784 0.6 16
  93.0696 6.1 172
  95.0489 2.5 70
  95.0852 4.5 127
  97.0638 1.1 31
  99.0462 0.5 14
  101.0624 0.7 19
  103.0546 0.6 16
  105.0697 4.4 124
  107.0481 1.1 31
  107.0846 4.8 135
  109.0638 3.8 107
  109.0997 0.9 25
  111.0421 0.4 11
  111.0789 1.3 36
  115.0526 1.4 39
  117.0693 2.6 73
  119.0852 4.8 135
  119.1205 0.4 11
  121.0646 9.8 277
  123.0794 2.9 82
  125.0594 0.5 14
  125.0945 1 28
  127.0507 0.5 14
  128.0615 1.9 53
  129.0692 2.2 62
  131.0485 0.8 22
  131.0849 2.7 76
  132.0568 1.3 36
  133.0642 1.3 36
  133.0991 0.7 19
  135.08 7.3 206
  137.0578 0.6 16
  137.0958 1.2 33
  139.0741 1.2 33
  141.0693 4 113
  142.0747 0.7 19
  143.0845 1.7 48
  144.0561 1.6 45
  144.0984 0.4 11
  145.0642 4.8 135
  145.0991 1.3 36
  146.0717 2.1 59
  147.0799 35.3 999
  149.0965 0.7 19
  151.0765 0.6 16
  152.06 0.7 19
  153.0695 2 56
  153.0901 1.9 53
  154.0758 0.8 22
  155.0836 1.4 39
  157.0642 0.8 22
  157.103 1.1 31
  158.0718 4.1 116
  159.0793 15 424
  159.1145 0.5 14
  160.0871 1.1 31
  161.0622 0.7 19
  161.0954 5.9 166
  163.0752 1.8 50
  165.069 2.2 62
  166.0776 0.9 25
  167.0848 2.5 70
  169.0626 1.6 45
  169.1012 1.6 45
  170.0725 1.1 31
  171.0798 27 764
  171.1147 0.7 19
  172.089 0.9 25
  173.0952 12 339
  175.0754 0.5 14
  175.1101 0.6 16
  178.0772 1.9 53
  179.0851 5.4 152
  180.0933 0.7 19
  181.0647 2.4 67
  181.0972 2.5 70
  182.0713 2.5 70
  183.0784 4.8 135
  183.1144 1 28
  184.0875 1.3 36
  185.0595 1 28
  185.0949 5 141
  186.1035 1.4 39
  187.0745 3.5 99
  187.1103 4.9 138
  189.0682 0.8 22
  189.0914 1.8 50
  190.0775 0.8 22
  191.083 1.6 45
  192.0912 0.9 25
  193.1006 2.4 67
  194.0718 1.6 45
  194.1069 1 28
  195.0787 4.8 135
  195.1111 0.9 25
  196.0871 3.5 99
  197.0956 12.2 345
  198.1054 1 28
  199.1114 7.3 206
  201.0909 0.6 16
  201.1278 0.7 19
  202.0741 0.5 14
  203.0863 0.9 25
  204.0936 1.3 36
  205.0618 0.8 22
  205.0999 1.7 48
  206.0739 0.7 19
  206.1108 0.6 16
  207.0801 3 84
  207.1148 1.5 42
  208.0865 4.9 138
  209.0961 9 254
  209.1305 0.9 25
  210.1033 3.1 87
  211.1112 7.2 203
  212.1186 2.4 67
  213.0914 1.1 31
  213.1275 2.7 76
  215.083 0.6 16
  215.1053 1.7 48
  217.1004 1.2 33
  218.0726 0.7 19
  219.0802 1.4 39
  219.1149 2 56
  220.0875 2.1 59
  221.0965 7.3 206
  221.1327 0.7 19
  222.1031 12.6 356
  223.1104 8.6 243
  224.082 0.8 22
  224.118 1.6 45
  225.0909 1 28
  225.1259 6.5 183
  226.1336 0.5 14
  227.1061 1 28
  227.1422 5 141
  228.0928 0.4 11
  229.1025 1 28
  230.1093 0.7 19
  231.0797 1.7 48
  231.1162 1.1 31
  232.0866 1.6 45
  233.0951 3.4 96
  233.1312 0.7 19
  234.1011 3 84
  235.1111 8 226
  236.1175 1.9 53
  237.0949 1 28
  237.1266 19.5 551
  238.0963 1.3 36
  238.1308 1.6 45
  239.1074 2.5 70
  239.1417 6 169
  241.1226 0.5 14
  243.116 0.8 22
  244.0897 0.5 14
  244.1254 0.4 11
  245.094 2.3 65
  245.1303 0.7 19
  246.1029 2.7 76
  247.1106 4.2 118
  247.1508 0.6 16
  248.1187 6 169
  249.1268 9.7 274
  249.1701 0.4 11
  250.134 1.3 36
  251.1045 0.6 16
  251.1401 3 84
  252.1495 0.9 25
  253.1206 6.2 175
  253.1551 2.4 67
  255.1367 6 169
  255.1722 0.5 14
  257.0934 0.9 25
  258.1031 0.6 16
  259.1137 0.7 19
  260.1193 1.2 33
  261.0905 0.8 22
  261.1258 3.6 101
  262.1345 5.5 155
  263.1061 1 28
  263.1439 9.2 260
  264.1128 0.4 11
  264.1488 3 84
  265.125 1.6 45
  265.1581 11.8 333
  266.1264 0.5 14
  267.1368 8 226
  267.1733 1.4 39
  269.1255 0.5 14
  272.1199 1.9 53
  275.1073 0.8 22
  275.1434 2.4 67
  276.1107 0.7 19
  277.1201 0.9 25
  277.1583 8.6 243
  279.1374 1.1 31
  281.153 3.4 96
  283.1685 0.9 25
  285.1308 0.4 11
  287.1441 3.1 87
  290.1336 1 28
  292.145 1.5 42
  293.1545 3.2 90
  295.1233 0.5 14
  295.1689 6.5 183
  297.15 1.7 48
  305.1543 4.2 118
  311.1666 1.4 39
  313.1794 5.7 161
  323.1667 4.6 130
  341.1773 5.6 158
//