ACCESSION: MSBNK-BAFG-CSL2311095596
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$SPLASH: splash10-00dj-0960000000-d4f1740f9a3fc96a342a
PK$NUM_PEAK: 191
PK$PEAK: m/z int. rel.int.
  43.028 0.5 13
  55.0602 0.4 10
  65.0422 0.4 10
  67.0581 1 26
  77.0408 2.3 59
  79.0558 1.6 41
  81.0714 1.4 36
  83.0508 0.6 15
  91.0557 5.4 140
  93.0706 3.3 86
  95.0503 0.4 10
  95.0862 1.5 39
  97.0662 0.9 23
  101.0595 0.6 15
  103.0545 0.6 15
  105.07 5 130
  107.0494 1 26
  107.0857 4.2 109
  109.0637 0.7 18
  109.1006 1.6 41
  111.0812 0.8 20
  115.0544 1.4 36
  117.07 1.8 46
  119.0859 6.5 169
  121.0646 19.3 503
  121.0996 0.9 23
  123.0805 1.1 28
  125.0597 0.7 18
  127.0558 0.6 15
  128.0612 2 52
  129.0703 1.7 44
  130.077 0.6 15
  131.0484 0.5 13
  131.0852 2.7 70
  132.0573 1.3 33
  133.0638 1.5 39
  133.1007 1.8 46
  135.0798 5.8 151
  135.1062 0.5 13
  137.0586 0.5 13
  137.097 0.5 13
  139.0748 0.7 18
  141.0698 1.2 31
  142.0757 0.6 15
  143.0862 2.6 67
  145.0637 3.4 88
  145.1002 4.8 125
  146.0736 0.7 18
  147.0804 38.3 999
  147.1187 0.6 15
  149.0955 0.9 23
  151.0778 0.6 15
  152.0616 0.4 10
  153.0699 0.9 23
  154.078 0.6 15
  155.0863 2.6 67
  156.0926 0.5 13
  157.0653 0.4 10
  157.1019 0.9 23
  158.0711 5.2 135
  159.0814 5.2 135
  159.1168 0.9 23
  161.0952 4.2 109
  163.0746 1.5 39
  163.1114 0.6 15
  165.0721 1.7 44
  165.0917 1.2 31
  166.0778 0.7 18
  167.0862 0.8 20
  169.064 1 26
  169.0991 1.1 28
  170.0711 0.7 18
  171.0805 23.4 610
  171.1151 0.7 18
  172.0884 0.6 15
  173.0953 16.6 432
  175.1124 0.9 23
  177.0907 1 26
  178.0809 0.7 18
  179.0856 1.1 28
  180.097 0.8 20
  181.0645 0.9 23
  181.1005 0.6 15
  182.0743 0.7 18
  183.0793 0.9 23
  184.0875 0.8 20
  185.0961 3.3 86
  187.0752 0.5 13
  187.111 1.7 44
  190.0786 1.4 36
  191.0847 1.1 28
  191.1062 0.7 18
  192.0947 0.7 18
  193.101 1.9 49
  194.0693 0.8 20
  194.1069 0.4 10
  195.0775 2.2 57
  195.114 1.2 31
  196.0877 1.7 44
  197.0951 5 130
  198.1049 0.7 18
  199.1111 3.1 80
  201.1255 0.5 13
  202.0786 0.8 20
  203.0858 0.7 18
  204.0913 1 26
  205.1009 1.7 44
  206.1101 0.5 13
  207.08 0.8 20
  207.1168 0.6 15
  208.0882 4 104
  209.095 5.6 146
  209.1304 0.5 13
  210.1033 2.2 57
  211.11 4.6 119
  212.1172 0.5 13
  213.091 0.7 18
  213.1263 2.4 62
  216.0961 0.4 10
  217.1003 0.5 13
  218.0739 0.5 13
  218.1085 0.4 10
  219.0823 0.7 18
  219.1163 1.1 28
  220.0862 0.4 10
  221.0963 3.6 93
  221.1331 0.7 18
  222.1046 2.1 54
  223.1111 12.5 326
  223.1457 0.4 10
  224.1203 1.7 44
  225.1266 3.5 91
  226.1333 0.4 10
  227.1039 0.6 15
  227.1423 0.8 20
  228.0927 0.4 10
  229.0979 0.5 13
  231.0845 0.8 20
  231.1185 1.1 28
  232.0871 0.9 23
  233.0953 1.7 44
  233.1337 0.8 20
  234.1067 1.8 46
  235.1122 2.4 62
  235.1444 0.5 13
  236.1196 1.3 33
  237.1265 5.9 153
  238.1363 0.7 18
  239.1418 4.8 125
  241.1572 1 26
  242.1164 0.5 13
  243.1165 0.7 18
  245.0968 1 26
  246.1055 1 26
  247.1124 2.4 62
  248.1203 2.1 54
  249.1273 5 130
  249.1636 2.2 57
  250.1377 0.8 20
  251.1445 8.6 224
  255.1341 0.4 10
  259.1112 2.2 57
  259.1491 0.4 10
  260.1191 1.5 39
  261.1275 1.7 44
  261.1613 0.6 15
  262.1354 0.9 23
  263.1434 2.7 70
  264.1517 1.3 33
  265.1293 0.5 13
  265.1589 7.2 187
  266.1653 7.1 185
  267.1745 2.5 65
  271.1481 0.7 18
  273.1325 0.5 13
  274.1341 3.3 86
  276.1477 0.8 20
  277.1561 3.8 99
  279.1411 1.4 36
  279.1733 5.1 133
  281.1522 0.6 15
  283.1691 1 26
  285.1891 0.9 23
  289.1583 7.8 203
  292.1442 0.5 13
  294.1628 0.9 23
  295.17 1.4 36
  297.1471 0.7 18
  307.1681 5.3 138
  325.1805 3.6 93
  343.1909 8.2 213
//