ACCESSION: MSBNK-BAFG-CSL2311093134
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004l-4900000000-32f623b6ef7b4ca54d90
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  43.0264 1.6 57
  53.0436 0.6 21
  55.0236 0.8 28
  55.0584 2.3 82
  65.0429 5.2 185
  67.0583 1.6 57
  77.0414 25.5 909
  77.0773 0.4 14
  78.0494 1.5 53
  79.0561 10.5 374
  81.0388 0.7 24
  81.0715 1.8 64
  83.0506 1.2 42
  89.0401 0.5 17
  91.0556 28 999
  93.0714 2 71
  95.0871 0.5 17
  97.0652 2.3 82
  102.0473 1.1 39
  103.0536 5.3 189
  103.0728 0.5 17
  104.0614 0.9 32
  105.07 7.5 267
  107.0478 1.2 42
  107.0891 0.5 17
  109.0681 1 35
  115.0537 20 713
  116.0627 3.1 110
  117.0693 3.6 128
  117.0847 0.5 17
  119.0844 1.6 57
  121.0637 3.6 128
  123.0788 0.7 24
  126.0473 0.6 21
  127.0536 4 142
  127.0666 1 35
  128.0616 21.6 770
  129.0703 8.8 313
  130.0784 1.5 53
  131.0487 0.9 32
  131.0844 1.2 42
  132.0559 0.4 14
  133.0642 0.8 28
  139.0538 0.7 24
  141.0686 10.3 367
  142.0764 1.9 67
  143.0839 0.6 21
  144.0531 0.5 17
  145.0629 0.7 24
  147.0809 1.1 39
  148.0904 0.6 21
  151.0536 1.2 42
  152.0602 7.4 264
  153.0698 7.3 260
  154.0764 1.8 64
  155.084 1.8 64
  157.0667 0.6 21
  163.0546 0.5 17
  165.0685 10.5 374
  166.0775 1.6 57
  167.0843 1.5 53
  169.0684 0.4 14
  169.1023 0.5 17
  171.0787 0.5 17
  176.0659 0.8 28
  177.0716 0.8 28
  178.0772 5 178
  179.0852 2.4 85
  181.065 0.5 17
  181.1003 0.4 14
  183.0777 0.4 14
  189.0699 1.7 60
  190.0768 0.7 24
  191.0848 1.3 46
  202.0791 1.5 53
  203.0835 0.9 32
  205.0976 0.7 24
//