ACCESSION: MSBNK-BAFG-CSL2311093126
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00or-7900000000-a5a4325642c0789a9d2d
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  43.0255 1.1 50
  51.0286 6.3 290
  55.022 0.5 23
  55.0603 0.5 23
  65.0425 8.1 372
  67.0588 1 46
  75.0292 0.5 23
  77.0415 21.7 999
  78.0486 2.3 105
  79.057 3.1 142
  89.0394 2.3 105
  89.05 0.5 23
  89.0692 0.5 23
  91.0557 12.9 593
  101.0384 1 46
  102.046 3.1 142
  103.0554 2.2 101
  105.0692 1.4 64
  107.0486 0.4 18
  115.0537 18.4 847
  116.0613 0.7 32
  117.0672 0.9 41
  117.0816 0.5 23
  126.0473 1.5 69
  127.0538 5 230
  128.0617 14.1 649
  129.0712 1.2 55
  139.0545 1.3 59
  141.0685 2.7 124
  150.0475 0.5 23
  151.0531 3.2 147
  152.0624 6.1 280
  153.0695 1.8 82
  163.0532 1 46
  164.0631 1.1 50
  165.0689 4.7 216
  176.0643 0.7 32
  177.0695 0.6 27
  178.0784 1.3 59
  189.0669 1.3 59
  202.0768 0.6 27
//