ACCESSION: MSBNK-BAFG-CSL2311109903
RECORD_TITLE: Dexamethasone; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
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$NAME: Dexamethasone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₉FO₅
CH$EXACT_MASS: 392.1999
CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
CH$LINK: CAS 50-02-2
CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 9.089 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072
MS$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$SPLASH: splash10-00or-2920000000-02a69b3b5970d1f2c2f6
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  43.0276 1.6 45
  43.0368 0.6 17
  51.0303 2.9 82
  65.0459 6.9 196
  67.0614 1.9 54
  77.0442 35 999
  78.051 3.2 91
  79.0597 5.7 162
  81.0372 0.6 17
  81.0736 0.8 22
  83.0301 0.4 11
  89.0433 1.5 42
  91.0578 34.5 984
  92.0647 0.5 14
  93.0733 1.6 45
  94.0438 0.5 14
  95.0878 0.4 11
  101.0389 0.5 14
  102.0489 2.5 71
  103.0567 8.7 248
  104.0642 1.4 39
  105.0721 4.7 134
  107.0525 2.7 77
  109.0482 0.7 19
  115.0565 34.6 987
  116.0652 3.3 94
  117.0713 3.9 111
  119.0874 1.9 54
  121.0673 9.4 268
  125.0454 0.5 14
  126.0455 1.6 45
  127.0557 11.6 331
  128.0636 27 770
  129.0713 6 171
  131.0506 8.3 236
  131.0852 0.6 17
  132.0589 3.3 94
  133.0447 0.7 19
  139.053 3.1 88
  140.0651 0.5 14
  141.071 10.4 296
  142.0764 1.6 45
  143.0858 0.5 14
  144.0585 1.9 54
  145.065 1.4 39
  146.0526 0.9 25
  147.0851 0.6 17
  150.0453 0.8 22
  151.0545 4.7 134
  152.0626 18.4 525
  153.0705 8 228
  154.0802 0.9 25
  155.0511 1.5 42
  155.0863 1.2 34
  157.0648 2.6 74
  158.0727 0.7 19
  159.0583 0.4 11
  163.0542 2 57
  164.0623 2.8 79
  165.0708 25.6 730
  166.0776 1.9 54
  167.0839 1.9 54
  168.0569 1.3 37
  169.0648 1.2 34
  171.0788 1 28
  176.0617 5.9 168
  177.069 4 114
  177.0838 0.8 22
  178.0771 22.2 633
  179.0852 6.7 191
  181.064 6.7 191
  182.0745 0.8 22
  187.0616 0.7 19
  188.0627 1.3 37
  189.0693 22.3 636
  190.0767 5.4 154
  191.0844 5.6 159
  192.0936 1.3 37
  193.1058 0.6 17
  194.0705 2.2 62
  195.0809 1.9 54
  200.0607 1.6 45
  201.0679 2.7 77
  202.0768 19.6 559
  203.0855 5.5 156
  204.09 0.8 22
  205.0656 3.8 108
  205.0984 0.8 22
  206.0687 0.5 14
  207.0727 0.7 19
  207.0844 1.5 42
  208.0816 0.5 14
  209.0959 0.7 19
  213.0691 2.7 77
  214.0795 1.6 45
  215.0853 10.7 305
  216.0952 1.1 31
  217.1023 0.6 17
  218.0718 2.7 77
  219.0799 2.2 62
  220.0837 0.7 19
  221.0997 0.5 14
  225.0727 0.5 14
  226.0748 5.1 145
  227.0827 2.5 71
  228.0918 3.3 94
  229.0692 0.4 11
  229.0989 1.8 51
  231.0822 4.1 117
  232.0886 1 28
  233.0995 0.8 22
  239.0858 2.8 79
  241.0978 0.9 25
  242.0728 0.7 19
  243.072 0.4 11
  245.0974 1 28
//