ACCESSION: MSBNK-Waters-WA001167
RECORD_TITLE: Betamethasone; LC-ESI-Q; MS; NEG; 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 NEGATIVE
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$SPLASH: splash10-01p9-0217900000-2ab06c1899ae0ce0f97c
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  110 12 12
  113 12 12
  122 8 8
  133 12 12
  135 12 12
  137 227 227
  142 12 12
  150 12 12
  158 8 8
  161 12 12
  166 12 12
  175 8 8
  181 12 12
  186 8 8
  188 12 12
  191 8 8
  199 8 8
  206 8 8
  207 8 8
  209 24 24
  213 12 12
  215 8 8
  217 8 8
  221 8 8
  228 12 12
  232 8 8
  237 16 16
  242 8 8
  256 8 8
  259 20 20
  261 8 8
  282 12 12
  286 8 8
  288 8 8
  291 12 12
  300 8 8
  303 8 8
  307 8 8
  314 12 12
  316 8 8
  317 12 12
  320 8 8
  324 8 8
  332 8 8
  335 8 8
  338 12 12
  346 12 12
  350 8 8
  352 12 12
  353 8 8
  354 16 16
  356 8 8
  361 956 956
  362 149 149
  373 8 8
  374 8 8
  386 8 8
  389 16 16
  391 35 35
  399 8 8
  410 12 12
  414 8 8
  417 8 8
  423 12 12
  427 153 153
  428 27 27
  429 24 24
  431 12 12
  434 12 12
  437 999 999
  438 223 223
  439 31 31
  441 8 8
  443 12 12
  445 16 16
  447 8 8
  452 8 8
  456 12 12
  473 8 8
  475 16 16
  477 8 8
  479 20 20
  481 12 12
  489 12 12
  493 8 8
  503 16 16
  516 12 12
  531 8 8
  539 12 12
  549 8 8
  556 12 12
  569 8 8
  573 8 8
  578 8 8
  581 8 8
  586 8 8
  592 8 8
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  601 12 12
  612 12 12
  615 8 8
  619 8 8
  622 8 8
  623 8 8
  633 8 8
  634 12 12
  636 12 12
  642 8 8
//