ACCESSION: MSBNK-BAFG-CSL2311093125
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004l-3900000000-c68fedbbb3dd962d5d61
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  43.0254 2 59
  43.0499 0.7 20
  55.0264 1 29
  55.0589 2 59
  65.0424 3 89
  67.0583 3.4 101
  69.0359 0.5 14
  69.0741 0.6 17
  71.0527 0.5 14
  77.0418 22.8 679
  78.0499 1.1 32
  79.0562 12.2 363
  81.036 0.8 23
  81.0715 4 119
  83.0514 2.2 65
  91.0563 33.5 999
  91.0893 1.4 41
  93.0714 4.4 131
  95.0495 0.9 26
  95.0873 1.6 47
  97.0655 5.2 155
  102.0465 0.6 17
  103.0548 5.2 155
  104.0612 1.2 35
  105.0699 17.9 533
  105.0973 0.5 14
  107.0483 2.4 71
  107.0871 0.9 26
  109.066 3.1 92
  109.1064 0.5 14
  115.0542 16.5 492
  116.0617 3.2 95
  117.0695 7.7 229
  119.054 0.6 17
  119.0829 6 178
  121.0646 10.1 301
  123.0806 2.1 62
  126.0478 0.5 14
  127.0539 5.4 161
  127.0751 0.4 11
  128.0617 21.3 635
  128.0895 0.7 20
  129.0692 14.8 441
  130.078 2.6 77
  131.0486 0.8 23
  131.0849 5.1 152
  132.055 0.6 17
  133.064 1.2 35
  133.1004 0.7 20
  141.0696 13.9 414
  142.0777 4.8 143
  143.0854 4 119
  144.0563 0.8 23
  144.0914 1 29
  145.0657 1.4 41
  145.0986 1.7 50
  147.0807 1.8 53
  147.1166 0.9 26
  148.087 1.9 56
  151.0568 0.7 20
  152.0618 4.8 143
  153.0697 7.9 235
  154.0777 3.2 95
  155.0852 5.3 158
  156.0932 1.3 38
  157.0673 0.9 26
  157.1002 1.8 53
  158.071 0.5 14
  159.0804 0.9 26
  159.1181 0.5 14
  163.1136 0.7 20
  165.0692 9.8 292
  166.0766 2.8 83
  167.0851 5 149
  168.0919 1.4 41
  169.0622 0.6 17
  169.1006 2.3 68
  170.1065 0.4 11
  171.0824 0.8 23
  171.1149 0.6 17
  173.1319 0.5 14
  174.1038 0.5 14
  178.0758 4.8 143
  179.0855 4.7 140
  180.0926 0.7 20
  181.0652 1.1 32
  181.1003 1.3 38
  182.0709 0.4 11
  182.1073 0.5 14
  183.0872 0.8 23
  183.1163 0.9 26
  189.0672 1 29
  190.0757 0.8 23
  191.0843 2.4 71
  192.0937 1.6 47
  193.1015 1.9 56
  195.1152 0.4 11
  197.0961 0.6 17
  202.0808 0.9 26
  203.0856 1.5 44
  205.1036 0.9 26
  207.1156 0.4 11
  209.1282 0.4 11
  217.0985 0.5 14
//