ACCESSION: MSBNK-BAFG-CSL2311095599
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
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$NAME: Prednisolone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
CH$IUPAC: InChI=1S/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 50-24-8
CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-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 8.432 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$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$SPLASH: splash10-00di-1940000000-daeb2e33a1bc51249649
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  43.0266 0.6 13
  55.0589 1 22
  67.0611 2.1 47
  69.0371 0.5 11
  77.0408 4.5 102
  79.0569 3.4 77
  81.0367 0.5 11
  81.0728 2.8 63
  83.0528 0.6 13
  91.056 12.8 291
  93.0716 4.7 106
  95.0517 0.6 13
  95.0868 2.3 52
  97.0657 1.1 25
  103.0564 1.5 34
  105.07 8 182
  107.0482 1 22
  107.0857 3.6 81
  109.0656 1.1 25
  109.1012 1.5 34
  111.0815 1 22
  115.054 2.9 65
  116.0613 0.8 18
  117.0691 4 91
  119.0855 10.5 238
  121.0649 31.7 721
  121.0948 1.1 25
  123.0794 0.9 20
  127.0546 1.6 36
  128.062 5.9 134
  129.0701 3.5 79
  130.0789 1.7 38
  131.0478 0.9 20
  131.0858 3.2 72
  132.0564 4 91
  133.0643 1.9 43
  133.1007 1.8 40
  135.0806 6.1 138
  139.0761 0.7 15
  141.0698 2.5 56
  142.0768 2 45
  143.0858 3.9 88
  144.0567 1.5 34
  145.0641 5.1 116
  145.1019 5.7 129
  146.0725 0.9 20
  147.0811 43.9 999
  152.0647 1 22
  153.071 1.7 38
  155.0852 4.8 109
  156.0944 0.5 11
  157.0635 1.8 40
  157.1012 1.6 36
  158.0728 9.9 225
  159.081 6.7 152
  159.1166 0.8 18
  160.0884 0.7 15
  161.0953 3.5 79
  163.0752 1.1 25
  163.1119 0.9 20
  165.0705 3 68
  166.0788 1.6 36
  167.0865 1.6 36
  169.0662 1.3 29
  169.1015 1.1 25
  170.0723 1.5 34
  171.0804 31.3 712
  171.1192 0.5 11
  172.0887 1.6 36
  173.0963 18.2 414
  177.0686 0.5 11
  178.0777 1.8 40
  179.0849 3.6 81
  180.0934 1.2 27
  181.0656 1.9 43
  181.1012 1.7 38
  182.0723 1.7 38
  183.0823 2.3 52
  184.0878 1.4 31
  185.0959 3.9 88
  187.1114 1 22
  189.0712 0.5 11
  190.0781 2.7 61
  191.0868 2 45
  192.0931 1.7 38
  193.1008 2.1 47
  194.0717 1.5 34
  194.1096 0.8 18
  195.0816 5.6 127
  195.1173 1.1 25
  196.0882 4.3 97
  196.1255 0.6 13
  197.0946 5.2 118
  198.1042 1.1 25
  199.111 2.2 50
  202.0766 0.7 15
  203.088 1.7 38
  204.0927 1.8 40
  205.1019 2.5 56
  206.1122 1 22
  207.0805 1.6 36
  207.1185 1.4 31
  208.0877 8.3 188
  209.0971 9.3 211
  210.1051 4 91
  211.1126 5.2 118
  212.1198 1.3 29
  213.1284 1.3 29
  215.0849 1.4 31
  216.0928 1.1 25
  217.102 1.2 27
  218.0706 0.5 11
  218.1083 0.8 18
  219.0803 1.1 25
  219.1172 1.7 38
  220.0892 1.6 36
  221.0961 4.1 93
  221.1327 1.2 27
  222.1038 4.5 102
  223.1119 9.3 211
  224.1194 3 68
  225.1256 1.4 31
  226.1339 1.4 31
  228.0886 0.9 20
  229.1018 1.1 25
  231.0816 1.3 29
  231.1163 0.9 20
  232.0863 1.2 27
  233.0971 1.9 43
  233.135 1.2 27
  234.1041 2.1 47
  235.1115 2 45
  236.1186 2 45
  237.1281 4.3 97
  238.1387 1 22
  239.1439 2.4 54
  241.1003 1.5 34
  243.1183 0.9 20
  244.0891 0.9 20
  245.0981 2.9 65
  246.1038 2 45
  247.114 2.4 54
  248.1195 2.9 65
  249.1291 2.3 52
  249.1657 2.1 47
  250.1345 1.3 29
  251.1438 13.6 309
  255.1176 0.6 13
  258.1043 0.5 11
  259.1111 3.5 79
  259.1339 0.9 20
  260.1179 0.8 18
  261.1262 2.1 47
  262.1377 0.7 15
  263.1447 0.9 20
  264.15 0.7 15
  265.1591 2.7 61
  266.1661 2 45
  273.126 1.4 31
  274.1351 1.1 25
  289.1587 1.1 25
  294.1675 0.7 15
//