ACCESSION: MSBNK-BAFG-CSL2311095598
RECORD_TITLE: Prednisolone; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-002f-0369000000-0b94c44bc68c73daecc4
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  121.0655 6.4 28
  135.0806 5.3 24
  147.0813 49 221
  159.0796 2.6 11
  161.0975 6 27
  163.0764 3.9 17
  165.0915 5.3 24
  171.0814 20 90
  173.0969 21.4 96
  185.0972 3.7 16
  187.111 3.4 15
  197.0963 5.3 24
  199.1119 6.1 27
  209.0965 2.7 12
  211.1132 5.6 25
  213.1261 3.1 14
  221.0953 3.3 14
  223.1123 20.8 94
  225.1276 6.2 28
  227.144 2.3 10
  235.1116 2.5 11
  237.1276 10.9 49
  239.1442 12.7 57
  241.1579 4.8 21
  247.1124 2.8 12
  249.1288 7.6 34
  251.1443 4.7 21
  261.1287 3.5 15
  263.1436 13.1 59
  265.1598 29.1 131
  266.1672 9.1 41
  267.1754 16.1 72
  274.1369 2.9 13
  277.1594 15.9 72
  279.1415 5 22
  279.1755 33.6 152
  281.1535 2.8 12
  283.1712 6.3 28
  285.1856 7 31
  289.1602 48.5 219
  295.1698 10.9 49
  297.1858 6.4 28
  307.1709 79.1 358
  313.1811 3.4 15
  325.181 96.1 435
  343.1922 220.6 999
//