ACCESSION: MSBNK-BAFG-CSL2311095587
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-00dj-0891000000-996f4c405f34624aac0a
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  79.0562 0.7 11
  81.0726 1.7 27
  91.0552 1.6 25
  93.0712 3.7 58
  95.0871 1.8 28
  97.0639 1.3 20
  101.0595 1.1 17
  105.0696 2.3 36
  107.0855 3.9 62
  109.0637 1 15
  109.1017 2.2 35
  111.0792 1.5 23
  117.0697 0.9 14
  119.085 3.6 57
  121.0648 17.3 275
  121.0995 1.5 23
  123.0794 1.1 17
  125.058 0.7 11
  129.0709 0.8 12
  131.0843 2.7 43
  132.0567 0.7 11
  133.0644 2.8 44
  133.1014 3.1 49
  135.08 10.4 165
  135.1132 0.8 12
  137.0573 0.7 11
  137.0945 1.6 25
  139.0745 1.4 22
  143.0848 1.5 23
  145.0656 1.8 28
  145.0997 3 47
  147.0806 62.7 999
  147.1139 1 15
  149.0963 2.3 36
  151.0739 2.2 35
  155.0857 1.3 20
  157.0631 0.7 11
  157.1003 1.8 28
  158.0715 1.2 19
  159.0802 6.7 106
  159.1155 1.4 22
  161.0955 6.8 108
  163.0759 4.1 65
  163.1117 1.4 22
  165.0912 4.6 73
  169.1002 1.2 19
  171.0808 33.7 536
  171.1155 0.9 14
  173.096 34.9 556
  175.1109 2.1 33
  177.0901 1.1 17
  179.1064 0.8 12
  181.1012 1.1 17
  183.0802 0.7 11
  185.096 5.6 89
  187.0756 0.7 11
  187.1126 4 63
  191.1086 1.6 25
  193.1014 1 15
  195.0799 1.3 20
  195.1188 1.1 17
  196.0885 0.7 11
  197.0964 7.3 116
  199.111 7.1 113
  201.1279 1.6 25
  205.1021 1.5 23
  207.1161 0.8 12
  208.088 2 31
  209.0952 5.1 81
  209.129 1.4 22
  210.1034 1.4 22
  211.1121 6.8 108
  212.1165 0.8 12
  213.0894 1.4 22
  213.1279 3.9 62
  215.1054 1.1 17
  217.1217 0.8 12
  219.1143 1.4 22
  221.0945 5.6 89
  221.135 1 15
  222.1059 1 15
  223.1118 24.1 383
  224.1189 1.6 25
  225.1276 8.8 140
  226.1372 1.8 28
  227.1046 1 15
  227.1417 2.5 39
  231.1176 0.7 11
  233.0957 1.2 19
  234.1039 1.7 27
  235.1114 3.7 58
  236.1185 0.9 14
  237.0932 1.3 20
  237.1275 13.3 211
  239.1427 16.7 266
  241.159 3.6 57
  245.1004 1 15
  245.1303 0.9 14
  247.1139 4.4 70
  247.147 0.7 11
  248.1196 1.7 27
  249.1283 9.2 146
  249.1601 2.1 33
  250.1347 1 15
  251.1064 1 15
  251.1416 9.4 149
  255.1335 0.9 14
  259.1146 2.1 33
  260.1206 3.7 58
  261.1266 4.7 74
  262.1327 0.8 12
  263.1427 10.8 172
  264.1485 2.3 36
  265.1232 1.6 25
  265.1579 15.8 251
  266.1657 21.6 344
  267.1375 0.6 9
  267.1746 10.4 165
  271.1487 1.1 17
  273.1327 0.7 11
  274.1357 7.7 122
  276.1507 1.4 22
  277.1596 11 175
  279.1381 2.6 41
  279.1745 14.7 234
  281.1569 1.6 25
  283.1699 1.7 27
  285.1854 4.5 71
  289.1583 22.3 355
  292.1485 0.8 12
  294.1603 1.2 19
  295.1698 6 95
  297.1472 1 15
  297.1851 1.4 22
  307.1698 19.1 304
  313.1792 1 15
  325.1797 10.4 165
  343.1908 24.8 395
//