ACCESSION: MSBNK-Waters-WA001749
RECORD_TITLE: Albendazole sulfone; 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$NAME: Albendazole sulfone
CH$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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-03di-0391000000-36c6ad4aca9deb1e3a90
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  107 16 16
  109 121 121
  111 133 133
  113 55 55
  119 20 20
  121 8 8
  123 78 78
  128 12 12
  129 35 35
  136 31 31
  137 16 16
  147 12 12
  149 16 16
  156 8 8
  158 35 35
  159 12 12
  161 12 12
  165 24 24
  183 12 12
  185 12 12
  192 12 12
  196 8 8
  197 12 12
  200 16 16
  204 8 8
  208 8 8
  213 8 8
  226 8 8
  245 8 8
  247 12 12
  252 16 16
  257 8 8
  259 24 24
  260 12 12
  264 999 999
  265 145 145
  266 35 35
  267 35 35
  271 24 24
  278 8 8
  283 8 8
  287 24 24
  296 548 548
  297 94 94
  298 8 8
  317 8 8
  322 8 8
  331 39 39
  332 35 35
  333 24 24
  334 31 31
  335 16 16
  338 8 8
  339 16 16
  340 20 20
  342 12 12
  343 47 47
  351 8 8
  359 24 24
//