ACCESSION: MSBNK-BAFG-CSL2311109121
RECORD_TITLE: Betamethasone; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-0ab9-0149000000-6157e20482976f4e67ab
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  107.0883 3.5 14
  115.0756 3 12
  121.0652 2.8 11
  123.0805 3.5 14
  135.0811 7.1 29
  137.0954 4.4 17
  147.081 23.3 95
  149.0953 6.5 26
  153.0916 12.2 49
  159.0809 5.6 22
  161.0961 7.5 30
  167.1076 4.6 18
  171.081 16.3 66
  173.0974 13.2 53
  177.0918 8.9 36
  185.0954 11.4 46
  187.0753 6.3 25
  187.1111 3.8 15
  195.1007 6.7 27
  197.0962 6.5 26
  199.1126 8.2 33
  203.105 3.2 13
  209.0959 2.6 10
  211.1114 10.7 43
  213.1274 4.3 17
  215.1075 15.9 64
  221.0951 2.8 11
  223.1128 8.6 35
  225.1275 7.7 31
  227.1433 2.7 11
  235.1118 8 32
  237.1275 27.4 111
  239.1066 3.3 13
  239.1427 12.1 49
  241.123 2.6 10
  249.124 5.2 21
  251.1418 3.9 15
  253.1236 7.2 29
  253.1564 8.3 33
  255.1374 5.5 22
  261.1282 4 16
  263.1434 13.5 55
  265.1588 4 16
  267.1389 11.1 45
  267.1771 2.8 11
  269.1902 2.5 10
  275.1433 10.1 41
  277.1594 28.6 116
  278.168 8.7 35
  279.1743 91 371
  281.1939 3.3 13
  289.1583 11.9 48
  291.1739 41.7 170
  293.154 5.4 22
  295.134 4.5 18
  295.17 22.8 93
  297.1839 15.9 64
  301.1586 19.8 80
  307.169 22.7 92
  309.1849 38.7 158
  311.1649 40.9 167
  319.1691 65.5 267
  325.18 19 77
  327.196 14 57
  337.1802 108.8 444
  355.1911 244.4 999
  357.1884 3.4 13
  373.2013 162.6 664
  393.207 28.8 117
//