ACCESSION: MSBNK-Athens_Univ-AU203201
RECORD_TITLE: Betamethasone 21-Acetate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2032
CH$NAME: Betamethasone 21-Acetate
CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H31FO6
CH$EXACT_MASS: 434.2104669
CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O
CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
CH$LINK: CAS
987-24-6
CH$LINK: CHEBI
31275
CH$LINK: KEGG
D01402
CH$LINK: PUBCHEM
CID:443967
CH$LINK: INCHIKEY
AKUJBENLRBOFTD-QZIXMDIESA-N
CH$LINK: CHEMSPIDER
392014
CH$LINK: COMPTOX
DTXSID8022668
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.1 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1114
MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-014r-0007900000-5debbd8850c3a06e5d4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
279.1727 C20H23O+ 2 279.1743 -5.91
291.1733 C21H23O+ 2 291.1743 -3.7
309.1851 C21H25O2+ 2 309.1849 0.75
319.1719 C19H24FO3+ 2 319.1704 4.8
327.1952 C21H27O3+ 2 327.1955 -0.7
337.1777 C22H25O3+ 2 337.1798 -6.17
355.192 C19H28FO5+ 2 355.1915 1.38
379.1918 C21H28FO5+ 2 379.1915 0.72
397.2008 C24H29O5+ 2 397.201 -0.35
398.2019 C23[13]CH29O5+ 1 398.2043 -6.03
415.2105 C24H31O6+ 1 415.2115 -2.35
416.2151 C23[13]CH31O6+ 1 416.2154 -0.66
417.212 C24H30FO5+ 1 417.2072 11.56
435.2163 C24H32FO6+ 1 435.2177 -3.39
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
279.1727 504 123
291.1733 376 92
309.1851 976 239
319.1719 728 178
327.1952 412 101
337.1777 996 244
355.192 932 229
379.1918 316 77
397.2008 2380 585
398.2019 600 147
415.2105 4064 999
416.2151 1584 389
417.212 308 75
435.2163 3044 748
//
