ACCESSION: MSBNK-Waters-WA001165
RECORD_TITLE: Betamethasone; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Betamethasone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₉FO₅
CH$EXACT_MASS: 392.19990
CH$SMILES: OCC(=O)C(O)(C(C)4)C(C)(C3)C([H])(C4)C([H])(C1)C(F)(C(O)3)C(C)(C=2)C(=CC(=O)C2)C1
CH$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
CH$LINK: COMPTOX DTXSID3022667

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.800 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-006x-0119200000-c51251e8688908d5dbb2
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  103 35 35
  108 16 16
  114 12 12
  115 31 31
  117 71 71
  118 12 12
  129 8 8
  133 12 12
  135 8 8
  137 12 12
  147 55 55
  149 8 8
  153 39 39
  155 8 8
  158 16 16
  161 24 24
  167 31 31
  169 16 16
  171 35 35
  173 39 39
  175 74 74
  177 20 20
  185 24 24
  187 27 27
  203 8 8
  207 20 20
  211 16 16
  213 16 16
  215 24 24
  223 8 8
  233 27 27
  235 12 12
  237 43 43
  239 27 27
  251 27 27
  253 16 16
  255 12 12
  263 20 20
  265 47 47
  267 8 8
  275 12 12
  277 31 31
  279 125 125
  281 8 8
  283 8 8
  289 8 8
  291 55 55
  292 12 12
  295 31 31
  297 43 43
  301 24 24
  306 8 8
  307 20 20
  309 82 82
  310 12 12
  311 82 82
  312 24 24
  319 114 114
  320 12 12
  325 39 39
  327 24 24
  333 8 8
  337 227 227
  338 16 16
  339 8 8
  343 8 8
  355 595 595
  356 78 78
  357 24 24
  367 8 8
  373 995 995
  374 172 172
  375 47 47
  393 999 999
  394 161 161
  395 16 16
  410 47 47
  411 12 12
  415 12 12
  425 466 466
  426 78 78
  427 12 12
  431 71 71
  432 8 8
  434 35 35
  438 12 12
  442 172 172
  443 20 20
  447 20 20
  456 16 16
  457 12 12
  461 12 12
  463 27 27
  464 20 20
  530 8 8
//