ACCESSION: MSBNK-BAFG-CSL2311093130
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00or-5900000000-90de2090fd720039d6f3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  43.0251 1.7 69
  53.0445 1 41
  55.0605 1.2 49
  65.0419 6.7 275
  67.0572 1 41
  74.021 0.4 16
  75.0266 0.5 20
  77.041 24.3 999
  78.0488 2 82
  79.0556 6.5 267
  81.0379 0.6 24
  81.0713 0.7 28
  89.0402 1.8 74
  89.0544 0.5 20
  91.0555 20.1 826
  93.0703 0.8 32
  94.0403 0.4 16
  97.0646 1.3 53
  102.0462 2.5 102
  103.0539 4.3 176
  104.062 0.7 28
  105.069 3.3 135
  107.0486 1.1 45
  109.0642 0.4 16
  115.0541 23 945
  116.0608 1.4 57
  117.0697 1.7 69
  121.0634 0.8 32
  126.0476 0.9 37
  127.0543 5 205
  128.0613 17.8 731
  129.0685 4.6 189
  131.0482 0.9 37
  131.0857 0.5 20
  133.0637 0.6 24
  139.0542 0.8 32
  141.0685 6.2 254
  141.0876 0.5 20
  142.077 0.6 24
  144.0548 0.4 16
  147.0812 0.7 28
  151.0535 1.9 78
  152.0603 8.2 337
  153.0696 3.8 156
  154.0807 0.5 20
  163.053 0.7 28
  164.0593 1.2 49
  165.0683 8.4 345
  167.085 0.7 28
  176.0596 0.8 32
  178.0758 3.4 139
  179.0835 0.6 24
  189.0698 2.4 98
  191.0836 0.9 37
  202.0739 1.3 53
  203.0835 0.6 24
  215.0844 0.5 20
//