ACCESSION: MSBNK-BAFG-CSL2311095588
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 8.432 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$SPLASH: splash10-00dj-0960000000-9442c07dd4f0352cbed4
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  43.0244 0.6 10
  67.0592 1.1 19
  77.0398 0.9 16
  79.0562 2.2 39
  81.0732 1.9 33
  83.0512 0.7 12
  91.0551 4.8 85
  93.0707 4.3 76
  95.0863 1.9 33
  97.0664 0.7 12
  103.0554 0.6 10
  105.0701 3.8 67
  107.0489 1 17
  107.0854 4.6 82
  109.0626 1.1 19
  109.1011 2.1 37
  111.0827 0.9 16
  115.053 1.5 26
  117.0701 1.8 32
  119.0849 6.6 117
  121.065 25.5 455
  121.0996 1.3 23
  123.0808 1.4 25
  125.0594 0.9 16
  128.0623 1.5 26
  129.0695 1.9 33
  130.0777 0.7 12
  131.0849 3.7 66
  132.0594 1.1 19
  133.065 2.5 44
  133.1019 2.6 46
  135.0801 8.4 150
  137.0608 0.7 12
  137.0945 0.6 10
  139.0744 0.7 12
  141.07 0.8 14
  142.0792 0.8 14
  143.0858 2.4 42
  145.0654 3.9 69
  145.1015 3.9 69
  147.0809 55.9 999
  149.0957 1.4 25
  153.0686 0.6 10
  155.0847 2.3 41
  157.0634 0.9 16
  157.1017 1.9 33
  158.0731 4.8 85
  159.0804 7.7 137
  159.1168 1.2 21
  160.0875 0.9 16
  161.0964 5.5 98
  163.0754 2.2 39
  163.1132 0.7 12
  165.0689 0.9 16
  165.0914 1.4 25
  167.0836 1 17
  169.0639 0.7 12
  169.1036 0.8 14
  170.0726 1.1 19
  171.0806 30.5 545
  171.116 1.4 25
  172.0909 1 17
  173.096 25.5 455
  175.1103 1 17
  178.0779 0.6 10
  179.0857 2 35
  180.0909 0.9 16
  181.0648 0.6 10
  181.1007 1.3 23
  183.0816 1.3 23
  183.1171 0.6 10
  184.0858 0.6 10
  185.0952 4.9 87
  187.0764 0.7 12
  187.1124 2.2 39
  189.0905 0.9 16
  190.0792 1.4 25
  193.1029 2 35
  194.0732 0.7 12
  195.0815 2.3 41
  195.1155 1.5 26
  196.087 1.9 33
  197.0955 7.6 135
  198.1025 1 17
  199.1118 4.4 78
  201.0914 0.6 10
  203.0846 0.7 12
  204.098 0.8 14
  205.1003 2.8 50
  206.1094 0.8 14
  207.0828 0.8 14
  207.1172 1.1 19
  208.088 5.4 96
  209.0957 6.6 117
  209.1323 0.8 14
  210.1027 2.8 50
  211.1123 7.5 134
  212.1185 1 17
  213.0892 0.8 14
  213.128 2.3 41
  215.1081 0.6 10
  216.0929 0.7 12
  218.1059 0.6 10
  219.0791 0.7 12
  219.1167 1.4 25
  220.0901 0.8 14
  221.0954 4 71
  221.1312 0.9 16
  222.1036 4.2 75
  223.1111 13.5 241
  223.1474 0.7 12
  224.1217 2.7 48
  225.1271 4.9 87
  226.1366 1.4 25
  227.1422 0.9 16
  229.0981 0.8 14
  231.1173 1.1 19
  232.0891 1 17
  233.0958 1.4 25
  233.1326 0.7 12
  234.1035 2.5 44
  235.1119 2.4 42
  236.1215 2.1 37
  237.1281 8.1 144
  238.137 1 17
  239.1439 6.4 114
  241.1585 1.4 25
  243.1169 1.4 25
  245.0973 2.1 37
  246.1038 1.7 30
  247.1116 2.6 46
  248.1197 4.4 78
  249.128 3.8 67
  249.1655 2.6 46
  250.1347 1.6 28
  251.1432 12 214
  259.1116 2.8 50
  260.1185 2.3 41
  261.128 2.4 42
  262.1371 2 35
  263.143 3 53
  264.1511 1.7 30
  265.127 0.8 14
  265.1597 5.9 105
  266.1653 10.7 191
  267.1765 2 35
  273.13 0.8 14
  274.135 4.3 76
  276.1421 0.7 12
  277.1271 0.6 10
  277.1598 2 35
  279.1392 1.6 28
  279.1754 2.4 42
  285.179 0.7 12
  289.1583 4 71
  294.1623 1.1 19
  295.1689 0.9 16
  297.1487 0.6 10
  307.1696 1.9 33
  325.1801 0.6 10
  343.1934 0.8 14
//