ACCESSION: MSBNK-BAFG-CSL2311095276
RECORD_TITLE: 6alpha-Methylprednisolone; 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$NAME: 6alpha-Methylprednisolone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₃₀O₅
CH$EXACT_MASS: 374.2093
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14
CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
CH$LINK: CAS 83-43-2
CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-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 9.016 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166
MS$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$SPLASH: splash10-01p9-0970000000-791effe3cc6608665860
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  67.0582 0.6 26
  77.0398 0.5 22
  79.0559 1.1 48
  81.0734 1.2 53
  91.056 3 132
  93.0713 1.7 75
  95.0858 1.2 53
  97.0671 0.8 35
  105.0692 4.4 194
  107.05 0.5 22
  107.0861 2.1 92
  109.0659 0.5 22
  109.1004 1 44
  115.0519 1 44
  117.0699 1.5 66
  119.0855 2.4 106
  121.0642 9.3 411
  121.0997 0.6 26
  123.0809 0.9 39
  125.0617 0.8 35
  128.0621 0.7 30
  129.071 0.8 35
  131.0863 2.7 119
  133.0645 1 44
  133.0996 2.4 106
  135.0802 16.8 742
  137.0598 0.7 30
  137.0946 0.7 30
  139.0737 0.5 22
  141.0706 0.9 39
  142.0774 0.5 22
  143.0852 1.8 79
  145.0653 2.7 119
  145.1004 2.2 97
  146.0722 1.4 61
  147.0804 3.6 159
  147.1156 1 44
  149.0944 1.4 61
  151.0737 0.6 26
  157.0637 0.8 35
  157.1015 1.2 53
  158.0755 3 132
  159.0803 8.2 362
  159.1146 1 44
  160.0873 1.1 48
  161.0585 0.7 30
  161.0959 22.6 999
  165.0932 0.7 30
  166.0767 0.6 26
  167.089 0.8 35
  169.1036 0.8 35
  171.079 2.4 106
  171.1149 1 44
  172.0876 2.4 106
  173.0959 5.5 243
  175.1121 1.9 83
  177.0915 1 44
  178.0769 0.5 22
  179.0811 0.6 26
  180.0936 0.5 22
  181.0629 0.6 26
  181.0998 1.1 48
  183.0812 0.6 26
  184.0874 0.8 35
  185.0962 20.1 888
  186.1031 0.5 22
  187.1109 10.3 455
  189.0912 2.4 106
  189.1274 0.6 26
  191.1065 0.6 26
  192.0904 0.6 26
  193.1007 2.5 110
  194.1083 0.6 26
  195.0788 1.8 79
  195.1192 0.9 39
  196.0884 3 132
  197.0942 2.3 101
  198.1012 0.6 26
  199.1117 3.4 150
  201.1311 0.6 26
  204.093 0.4 17
  205.1009 0.4 17
  206.1102 0.4 17
  207.1171 1 44
  208.0907 1.9 83
  208.1237 0.4 17
  209.0966 6.1 269
  209.1345 0.4 17
  210.1034 2.7 119
  211.1112 15.7 693
  212.1169 0.7 30
  213.0911 0.5 22
  213.1282 3.3 145
  217.1025 0.9 39
  218.1056 0.5 22
  219.115 0.8 35
  220.1252 1.1 48
  221.0947 1.4 61
  221.1339 0.9 39
  222.1051 3.1 137
  223.1124 5.7 251
  224.118 2 88
  225.1261 4.1 181
  227.1073 0.5 22
  227.1428 1.4 61
  231.1387 0.7 30
  233.1328 0.9 39
  234.1047 0.9 39
  235.1113 2.7 119
  235.1451 1.4 61
  236.1188 2.1 92
  237.1273 8 353
  238.1356 3.6 159
  239.1409 2.9 128
  241.1584 0.4 17
  243.1142 0.6 26
  245.0933 0.9 39
  245.1224 0.4 17
  246.104 1 44
  247.1115 1 44
  248.1177 1.1 48
  249.1248 3.1 137
  250.1353 1 44
  251.1066 0.6 26
  251.1432 6.7 296
  253.1218 0.5 22
  253.1584 10.3 455
  255.1334 0.5 22
  259.1102 1 44
  260.1179 0.4 17
  261.1277 2.3 101
  261.1634 0.5 22
  262.1373 1.4 61
  263.1429 2.3 101
  263.1781 1.6 70
  264.1161 0.6 26
  264.1491 0.8 35
  265.1575 6.8 300
  267.1386 1.1 48
  269.1508 0.6 26
  273.1269 1.1 48
  274.1342 1 44
  275.1444 0.7 30
  277.1572 2.1 92
  278.1649 1.1 48
  279.1377 1.9 83
  279.1747 3.2 141
  280.1819 6.4 282
  281.1534 0.9 39
  281.1902 1.1 48
  288.1508 1.3 57
  291.1762 1.4 61
  293.1563 0.4 17
  293.1914 1.9 83
  295.175 0.7 30
  297.1464 0.6 26
  303.1723 1.8 79
  306.1624 0.7 30
  321.1889 0.8 35
  339.1922 0.4 17
//