ACCESSION: MSBNK-BAFG-CSL2311095279
RECORD_TITLE: 6alpha-Methylprednisolone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0gw0-0691000000-78b8d35f62dfbdd5cc99
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  77.0447 0.4 14
  81.0749 0.6 21
  91.0557 0.8 28
  93.0702 0.9 32
  95.0859 0.8 28
  97.0641 0.7 25
  105.0675 1.2 42
  107.0846 2.1 75
  109.0653 0.7 25
  109.1008 1.2 42
  119.0836 1.5 53
  121.0633 5.6 200
  121.1 0.7 25
  123.0789 0.8 28
  125.0592 0.8 28
  127.074 0.5 17
  131.0822 0.7 25
  133.0628 0.4 14
  133.1017 1.8 64
  135.0794 15.7 562
  137.0961 0.9 32
  139.0729 0.8 28
  143.0843 1.4 50
  145.0632 0.8 28
  145.0991 1.2 42
  147.0786 2.7 96
  147.1139 0.6 21
  149.0962 2.1 75
  151.0728 0.4 14
  157.0983 0.6 21
  159.0793 5.6 200
  159.1147 0.8 28
  161.0557 0.4 14
  161.0952 27.9 999
  165.0887 1.8 64
  171.081 1.3 46
  171.1166 1 35
  173.0955 4.7 168
  175.11 2.4 85
  177.0903 1.9 68
  183.1121 0.9 32
  185.0945 19.6 701
  187.1106 14.7 526
  189.0906 2.2 78
  189.1286 1 35
  193.0978 0.9 32
  195.0852 0.6 21
  196.0905 0.7 25
  197.0956 1.5 53
  199.1103 3.7 132
  201.1264 1.9 68
  205.1188 0.5 17
  208.0883 0.7 25
  209.0941 2.3 82
  210.1025 1.1 39
  211.1106 12.3 440
  212.1175 0.5 17
  213.0894 0.6 21
  213.1266 6.1 218
  215.1088 0.5 17
  215.1403 1.2 42
  219.1189 0.5 17
  219.1404 0.5 17
  221.1261 0.4 14
  222.1024 1.2 42
  223.1113 3.6 128
  223.145 0.6 21
  224.1176 1.1 39
  225.124 4.6 164
  227.101 0.4 14
  227.1404 2.7 96
  231.1366 3 107
  233.1275 0.6 21
  235.1104 2 71
  235.1437 0.9 32
  236.12 1.5 53
  237.1253 9.9 354
  238.1337 1.4 50
  239.1433 5.2 186
  240.1512 0.5 17
  241.1238 0.7 25
  241.1577 1.5 53
  243.1279 0.7 25
  246.0968 0.8 28
  247.1145 1 35
  247.15 0.4 14
  248.1185 0.9 32
  249.1246 3.9 139
  250.1329 1 35
  251.1032 0.6 21
  251.1419 12.2 436
  253.1246 0.8 28
  253.1571 26.6 952
  255.1724 2.5 89
  259.1134 0.5 17
  260.1205 0.7 25
  261.1257 3.2 114
  262.1335 1.4 50
  263.1414 3.9 139
  263.1782 0.9 32
  264.1492 1.1 39
  265.1581 5 179
  267.135 3 107
  269.1528 1.1 39
  273.1298 0.9 32
  274.1345 1.4 50
  275.1461 1.3 46
  277.1561 5.3 189
  278.1682 1.7 60
  279.1373 4.6 164
  279.1724 11.3 404
  280.1539 0.7 25
  280.1816 11.1 397
  281.1876 3.7 132
  288.1506 2.4 85
  291.1728 3.2 114
  293.1533 1.7 60
  293.1881 7.4 264
  295.1664 1.5 53
  297.1468 3.1 111
  297.1834 1.2 42
  299.1995 0.9 32
  303.1716 9.8 350
  306.1591 0.9 32
  309.1843 3.2 114
  311.1677 0.7 25
  311.1944 1.2 42
  315.1554 1.1 39
  321.1838 9.1 325
  339.1945 7.4 264
  357.2069 11.5 411
  375.218 0.6 21
//