MassBank Record: MSBNK-Waters-WA001745
ACCESSION: MSBNK-Waters-WA001745
RECORD_TITLE: Albendazole sulfone; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0829-0890000000-d5b27ad7cb5e1d434690
PK$ANNOTATION: m/z type
226 [M+H]+
336 [M+K]+
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
105 43 43
106 20 20
113 86 86
115 20 20
117 12 12
122 20 20
124 8 8
132 165 165
133 55 55
134 8 8
135 8 8
147 47 47
148 20 20
159 823 823
160 717 717
161 63 63
191 94 94
192 20 20
202 8 8
207 12 12
208 8 8
213 16 16
224 697 697
225 74 74
226 31 31
240 8 8
256 35 35
263 8 8
265 8 8
266 999 999
267 118 118
268 55 55
269 12 12
298 149 149
299 20 20
300 16 16
336 106 106
337 8 8
338 20 20
339 8 8
//