ACCESSION: MSBNK-BAFG-CSL2311109122
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 100 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$NAME: Betamethasone
CH$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-/m0/s1
CH$LINK: CAS 378-44-9
CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-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 9.016 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$SPLASH: splash10-00ou-2920000000-254edfd8d792514c4ebc
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  43.0278 1.5 53
  51.0311 1.5 53
  55.0299 0.5 17
  65.0454 4.5 159
  67.0589 2.3 81
  77.0431 21 743
  78.0506 1.4 49
  79.0593 4.8 170
  81.0741 1 35
  89.0404 0.9 31
  91.057 28.2 999
  93.0728 2 70
  95.0878 0.7 24
  102.0482 1.8 63
  103.0554 5.5 194
  104.0645 1.4 49
  105.0708 5.9 209
  107.0503 2.6 92
  107.0865 0.8 28
  108.0591 0.5 17
  109.1047 0.5 17
  115.0555 22.6 800
  116.0623 4.2 148
  117.0712 3.8 134
  119.0518 0.5 17
  119.0865 2.6 92
  120.0604 0.6 21
  121.0649 9.5 336
  126.0462 1.5 53
  127.0542 7.6 269
  128.0625 22 779
  129.0695 6.3 223
  130.0805 0.9 31
  131.0496 7 247
  131.0819 0.8 28
  132.0569 5 177
  133.0458 0.7 24
  135.0791 0.8 28
  139.0527 1.3 46
  140.067 0.6 21
  141.0705 11.2 396
  142.0776 1.9 67
  143.0876 0.5 17
  144.0573 2.5 88
  145.0647 2.3 81
  146.0527 0.6 21
  146.0721 0.6 21
  147.0803 1.6 56
  150.0467 0.6 21
  151.0534 2.8 99
  152.0626 10.3 364
  153.0698 6.9 244
  154.0792 1.5 53
  155.0502 1.3 46
  155.0871 1.2 42
  157.0648 2.9 102
  158.0722 1.2 42
  159.0617 0.5 17
  163.0557 0.9 31
  164.065 1.8 63
  165.0701 17.8 630
  166.0785 2.9 102
  167.0837 1.7 60
  168.0568 1.4 49
  169.065 2 70
  170.0558 0.7 24
  171.0799 1.2 42
  176.0625 3.5 123
  177.0696 2.8 99
  178.0772 14.6 517
  179.0869 5.3 187
  180.0982 0.4 14
  181.0634 6 212
  181.0971 0.4 14
  182.0722 0.8 28
  183.0773 0.8 28
  184.0867 0.5 17
  188.0627 0.5 17
  189.0704 13.3 471
  190.0771 6 212
  191.0836 5.8 205
  192.0931 1.5 53
  193.0629 0.5 17
  193.0992 0.5 17
  194.0728 2 70
  195.0823 1.9 67
  200.0606 0.6 21
  201.0707 2.1 74
  202.0772 12 425
  203.0864 6 212
  204.0942 1.4 49
  205.0676 2.5 88
  205.1017 1.7 60
  206.0714 1 35
  207.0796 2.5 88
  208.0906 1 35
  209.0965 0.6 21
  213.0721 1.2 42
  214.0813 0.8 28
  215.0857 9.9 350
  216.093 1.8 63
  218.0737 3.1 109
  219.0769 1.9 67
  219.1194 0.6 21
  221.0958 1.1 38
  226.0752 3.8 134
  227.0866 2.2 77
  228.0953 3.3 116
  229.099 2 70
  231.0788 4.8 170
  232.0807 0.9 31
  232.0975 0.6 21
  233.0921 1.5 53
  234.076 0.4 14
  239.0834 2.1 74
  241.0993 0.5 17
  243.1132 0.5 17
  245.0954 1.6 56
  252.0935 0.6 21
  273.0985 0.4 14
//