ACCESSION: MSBNK-BAFG-CSL2311095590
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0103-1920000000-c3b24ff491e0d89f978c
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  43.0273 1.1 47
  51.0285 0.5 21
  55.0237 0.5 21
  55.0597 0.6 25
  65.044 1.4 60
  67.0582 1.5 64
  77.0416 12.2 527
  79.0561 5 216
  81.073 1.6 69
  91.0563 23.1 999
  93.0722 2.9 125
  95.0878 1 43
  102.0467 0.5 21
  103.0544 3.6 155
  104.0627 0.9 38
  105.0708 7.2 311
  107.0506 2.6 112
  107.0867 1 43
  115.0548 9.4 406
  116.0637 2 86
  117.0701 6.6 285
  119.0858 6.7 289
  121.0655 21.3 921
  123.0816 0.5 21
  126.0465 0.4 17
  127.0542 4.6 198
  128.0627 14.6 631
  129.0705 6.3 272
  130.0778 2.4 103
  131.0495 4 172
  131.0852 2 86
  132.0574 7.6 328
  133.0664 1 43
  133.1005 0.7 30
  135.0816 1.9 82
  139.062 0.6 25
  141.0707 6.3 272
  142.0769 1.9 82
  143.0861 3.3 142
  144.0583 2.7 116
  145.0654 4.6 198
  145.101 1.5 64
  146.0731 1.4 60
  147.0812 11.7 505
  151.0543 0.7 30
  152.0624 4.1 177
  153.0704 3.6 155
  154.077 1 43
  155.0859 2.5 108
  157.065 4.5 194
  157.1024 1 43
  158.0738 8.2 354
  159.0811 2.1 90
  161.0986 0.9 38
  165.0703 7.5 324
  166.079 2.2 95
  167.0868 2.7 116
  168.057 0.5 21
  169.0666 2.9 125
  169.101 0.9 38
  170.0736 0.9 38
  171.0816 8.9 384
  172.0868 0.7 30
  173.0975 2.4 103
  177.0719 1 43
  178.0787 5.9 255
  179.0854 5.5 237
  180.0932 1.2 51
  181.0648 5 216
  181.1009 1.7 73
  182.0727 1.8 77
  183.0813 1.6 69
  183.1187 0.4 17
  184.0899 0.9 38
  185.0972 0.7 30
  189.0705 3.8 164
  190.0793 3.2 138
  191.0856 3.2 138
  192.0936 1.5 64
  193.1026 1.6 69
  194.0721 3.2 138
  194.1099 0.7 30
  195.0809 5.5 237
  195.1162 0.8 34
  196.0894 1.8 77
  197.0982 1.2 51
  202.0773 2.5 108
  203.0847 1.9 82
  204.0945 1 43
  205.0673 0.7 30
  205.1012 1.8 77
  206.0735 0.7 30
  207.0804 5.5 237
  207.1156 0.4 17
  208.0887 5 216
  209.097 3.8 164
  210.1044 1.1 47
  211.1083 0.7 30
  215.0877 2.1 90
  216.0949 1.2 51
  217.1023 1.3 56
  218.0747 1.2 51
  219.0805 1.6 69
  219.1166 0.7 30
  220.0919 0.5 21
  221.0976 2.8 121
  222.1061 1.9 82
  223.112 2.6 112
  226.0759 0.4 17
  227.0864 0.6 25
  228.0953 0.7 30
  229.1021 1.4 60
  231.0811 1.8 77
  231.1187 0.4 17
  232.0891 0.6 25
  233.0965 1.2 51
  234.1029 0.8 34
  235.1128 1.1 47
  236.1214 1 43
  237.1303 0.5 21
  241.102 0.6 25
  242.1073 0.5 21
  243.1122 0.7 30
  244.0889 0.8 34
  245.0949 1.2 51
  246.1063 0.5 21
  247.1115 0.9 38
  249.1291 0.8 34
  251.1446 1.6 69
  258.1054 1 43
  259.1114 1.4 60
//