ACCESSION: MSBNK-Waters-WA001744
RECORD_TITLE: Albendazole sulfone; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.09.27)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Albendazole sulfone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₅N₃O₄S
CH$EXACT_MASS: 297.07833
CH$SMILES: CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC
CH$IUPAC: InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS 75184-71-3
CH$LINK: INCHIKEY CLSJYOLYMZNKJB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00226167

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 13.180 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 75 V, 90 V

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

PK$SPLASH: splash10-0a4i-0910000000-5a1d68d800794cd9b671
PK$ANNOTATION: m/z type
  226 [M+H]+
  336 [M+K]+
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  103 8 8
  104 8 8
  105 114 114
  106 16 16
  113 12 12
  117 16 16
  118 8 8
  119 8 8
  122 8 8
  131 47 47
  132 102 102
  133 35 35
  135 8 8
  146 8 8
  147 39 39
  148 16 16
  159 999 999
  160 196 196
  161 16 16
  175 8 8
  191 35 35
  207 12 12
  208 8 8
  224 196 196
  225 20 20
  226 12 12
  266 86 86
  267 12 12
  268 8 8
  336 51 51
  337 8 8
  338 8 8
//