ACCESSION: MSBNK-Athens_Univ-AU105805
RECORD_TITLE: Albendazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1058
CH$NAME: Albendazole
CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H15N3O2S
CH$EXACT_MASS: 265.0884977
CH$SMILES: CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC
CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CH$LINK: CAS
54965-21-8
CH$LINK: CHEBI
16664
CH$LINK: KEGG
D00134
CH$LINK: PUBCHEM
CID:2082
CH$LINK: INCHIKEY
HXHWSAZORRCQMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1998
CH$LINK: COMPTOX
DTXSID0022563
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 266.0957
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-052f-0900000000-ea3849a4ab993b24b4f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.047 C6H5N3+ 3 119.0478 -6.92
120.9973 C6H3NS+ 2 120.9981 -6.27
122.0043 C6H4NS+ 3 122.0059 -12.95
123.0138 C6H5NS+ 3 123.0137 1.01
130.0398 C7H4N3+ 4 130.04 -1.37
131.0473 C7H5N3+ 4 131.0478 -3.94
133.0636 C7H7N3+ 4 133.0634 0.81
136.008 C6H4N2S+ 2 136.009 -6.96
137.0152 C6H5N2S+ 2 137.0168 -12
147.042 C7H5N3O+ 4 147.0427 -4.89
148.0088 C7H4N2S+ 3 148.009 -1.28
158.0329 C8H4N3O+ 4 158.0349 -12.36
159.042 C8H5N3O+ 4 159.0427 -4.51
160.046 C7[13]CH5N3O+ 1 160.0466 -4.1
162.012 C7H4N3S+ 4 162.012 -0.49
163.0192 C7H5N3S+ 4 163.0199 -3.99
164.003 C7H4N2OS+ 2 164.0039 -5.59
164.0262 C12H4O+ 4 164.0257 3.23
165.0326 C10H3N3+ 4 165.0321 2.96
190.0062 C8H4N3OS+ 3 190.007 -4.02
191.0145 C8H5N3OS+ 3 191.0148 -1.34
192.021 C8H6N3OS+ 3 192.0226 -8.46
193.0104 C8H5N3O[34]S+ 1 193.0111 -4.01
204.0236 C11H8O2S+ 3 204.024 -1.54
234.0708 C11H12N3OS+ 1 234.0696 5.3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
119.047 1716 26
120.9973 1004 15
122.0043 652 10
123.0138 392 6
130.0398 716 10
131.0473 4060 62
133.0636 384 5
136.008 4620 70
137.0152 384 5
147.042 1656 25
148.0088 376 5
158.0329 664 10
159.042 39420 605
160.046 3624 55
162.012 464 7
163.0192 12516 192
164.003 404 6
164.0262 2732 41
165.0326 576 8
190.0062 792 12
191.0145 65068 999
192.021 11600 178
193.0104 1568 24
204.0236 484 7
234.0708 748 11
//
