ACCESSION: MSBNK-BAFG-CSL2311095593
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 8.432 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$SPLASH: splash10-00di-1920000000-05c3e4df90e04d2f54b1
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  43.0259 1.2 53
  55.0608 0.7 31
  65.0427 0.6 26
  67.0589 1.5 66
  69.037 0.6 26
  77.041 5.7 253
  79.0563 3.7 164
  81.0387 0.4 17
  81.0722 1.7 75
  91.0564 15.3 679
  93.0709 3.3 146
  95.0499 0.6 26
  95.0858 1.4 62
  97.0681 0.5 22
  103.0539 1.8 79
  105.0704 7.3 324
  107.0488 1.7 75
  107.0848 2.1 93
  109.0668 0.6 26
  109.1026 0.4 17
  111.0819 0.6 26
  115.0543 4.8 213
  116.0626 1.4 62
  117.0693 4.7 208
  119.0852 8.7 386
  121.0644 22.5 999
  127.0531 2.1 93
  128.0616 7.7 341
  129.0696 4.5 199
  130.0773 2.2 97
  131.0481 1.6 71
  131.086 2.9 128
  132.0569 4.8 213
  133.0648 0.9 39
  133.102 0.9 39
  135.0802 2.3 102
  141.0688 3.7 164
  142.0771 1.6 71
  143.0846 3.9 173
  144.0567 1.9 84
  145.0656 5.2 230
  145.1 2.8 124
  146.0707 1.9 84
  147.0801 19.7 874
  152.0621 1.1 48
  153.0694 2.4 106
  154.0807 0.7 31
  155.0852 3 133
  157.0648 2 88
  158.0727 10.2 452
  159.08 4.1 182
  159.1132 0.4 17
  161.0959 1.7 75
  165.069 4.2 186
  166.0767 1.3 57
  167.0868 1.7 75
  168.0528 0.4 17
  169.064 2.3 102
  169.0987 0.7 31
  170.0733 1.3 57
  170.0995 0.6 26
  171.0801 14.5 643
  172.0878 0.5 22
  173.0965 6.8 301
  177.0695 0.7 31
  178.0768 2.8 124
  179.0856 4.4 195
  180.0951 1 44
  181.0634 2.9 128
  181.1004 1.3 57
  182.0724 2.4 106
  183.0805 1.3 57
  183.1176 0.4 17
  184.0875 1.4 62
  185.0951 1.3 57
  189.0683 2 88
  190.0764 2.5 111
  191.0843 2 88
  192.0928 1.9 84
  193.1007 1.6 71
  194.0736 2.3 102
  194.1084 0.5 22
  195.0789 4.9 217
  195.1154 0.4 17
  196.088 3.3 146
  197.0943 2 88
  198.1053 0.6 26
  199.1065 0.8 35
  202.0761 1.4 62
  203.0842 2 88
  204.0929 1.1 48
  205.099 1.6 71
  206.1082 0.6 26
  207.0798 2.9 128
  207.1173 0.9 39
  208.0871 5.6 248
  209.0957 4.5 199
  210.1028 1.8 79
  211.1099 1.8 79
  212.1154 0.7 31
  213.1252 0.6 26
  215.0865 1.8 79
  216.0941 0.8 35
  217.1013 1.1 48
  218.0689 0.5 22
  218.1122 0.7 31
  219.0787 1.2 53
  219.119 0.8 35
  220.0885 0.7 31
  221.097 2.9 128
  221.1313 0.8 35
  222.1022 3.1 137
  223.1106 4.4 195
  224.1166 1.1 48
  228.0932 1.1 48
  229.1023 1.2 53
  231.0804 1.1 48
  231.1167 0.9 39
  232.0843 1.1 48
  233.0956 1.7 75
  233.1249 0.4 17
  234.1037 0.9 39
  235.1135 2.2 97
  236.122 1 44
  237.1248 1.3 57
  241.1036 0.4 17
  244.0859 1.3 57
  245.0964 1.7 75
  246.1077 1.1 48
  247.1098 1.5 66
  248.1219 0.5 22
  249.1254 0.7 31
  249.162 1.1 48
  251.1426 4.7 208
  255.1131 0.4 17
  258.0996 0.5 22
  259.1082 1.8 79
  260.1145 0.5 22
  261.1249 0.5 22
  263.1419 0.7 31
  265.1532 0.4 17
  273.1244 0.9 39
//