ACCESSION: MSBNK-BAFG-CSL2311093135
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; 130 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$NAME: Hydrocortisone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.2093
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23
CH$IUPAC: InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 50-23-7
CH$LINK: INCHIKEY JYGXADMDTFJGBT-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 8.323 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
MS$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$SPLASH: splash10-00or-5900000000-c2a7fd810f0e2843f2ee
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  43.0253 1.6 68
  55.0233 0.6 25
  55.0591 0.7 29
  65.0428 6.9 293
  66.0502 0.6 25
  67.0592 1.3 55
  75.0256 0.6 25
  76.0343 0.4 17
  77.0415 23.5 999
  77.0792 0.6 25
  78.0488 2.2 93
  79.0571 4.7 199
  81.0355 0.5 21
  81.0735 0.9 38
  89.0401 2.1 89
  91.0555 17 722
  93.0712 0.7 29
  94.0411 0.5 21
  97.0643 0.7 29
  101.0376 0.6 25
  102.0469 3 127
  103.0538 2.7 114
  105.0707 1.7 72
  107.0469 0.6 25
  109.0648 0.5 21
  115.0542 21.2 901
  116.0608 1 42
  117.0705 1.6 68
  121.0621 0.5 21
  126.0456 2 85
  127.0538 6.3 267
  127.0775 0.5 21
  128.0616 16.2 688
  129.069 2.1 89
  131.0483 0.4 17
  133.0628 0.8 34
  139.0522 1.3 55
  141.0683 5.8 246
  142.0794 0.5 21
  150.0443 0.7 29
  151.0543 3.3 140
  152.0602 8.9 378
  153.069 2.2 93
  163.0535 0.8 34
  164.0616 1.6 68
  165.0683 7 297
  166.0764 0.6 25
  167.0838 0.4 17
  176.0609 1.2 51
  177.071 0.5 21
  177.0867 0.4 17
  178.0757 2.3 97
  178.0895 0.6 25
  189.0696 2.2 93
  191.086 0.5 21
  202.0738 1.1 46
//