MassBank Record: MSBNK-Waters-WA001746
ACCESSION: MSBNK-Waters-WA001746
RECORD_TITLE: Albendazole sulfone; LC-ESI-Q; MS; POS; 45 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-02ta-0390000000-4a5832530ef01552959e
PK$ANNOTATION: m/z type
226 [M+H]+
336 [M+K]+
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
113 94 94
115 39 39
122 12 12
132 12 12
133 8 8
159 8 8
160 642 642
161 71 71
177 12 12
191 20 20
192 39 39
193 12 12
223 8 8
224 110 110
225 12 12
226 8 8
256 35 35
263 8 8
266 999 999
267 121 121
268 78 78
269 8 8
298 787 787
299 114 114
300 47 47
301 8 8
336 114 114
337 12 12
338 24 24
342 12 12
//