ACCESSION: MSBNK-Eawag-EQ364753
RECORD_TITLE: Albendazole sulfone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3647
CH$NAME: Albendazole sulfone
CH$NAME: methyl N-(6-propylsulfonyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$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$LINK: CHEBI
80620
CH$LINK: KEGG
C16626
CH$LINK: PUBCHEM
CID:53174
CH$LINK: INCHIKEY
CLSJYOLYMZNKJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
48031
CH$LINK: COMPTOX
DTXSID00226167
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.0444
MS$FOCUSED_ION: PRECURSOR_M/Z 296.0711
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03di-0690000000-5ef27baadffc6d2e54b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.49
65.9985 C3NO- 1 65.9985 0.04
68.0016 C2N2O- 1 68.0016 0.42
89.0145 C5HN2- 1 89.0145 -0.02
90.0223 C5H2N2- 1 90.0223 -0.41
92.0254 C4H2N3- 1 92.0254 -0.33
93.0094 C4HN2O- 1 93.0094 -0.71
95.025 C4H3N2O- 1 95.0251 -0.38
102.0223 C6H2N2- 1 102.0223 -0.75
105.0332 C5H3N3- 1 105.0332 -0.53
106.0172 C5H2N2O- 1 106.0173 -0.48
120.0091 C6H2NO2- 1 120.0091 -0.35
132.0203 C6H2N3O- 1 132.0203 -0.65
133.0282 C6H3N3O- 1 133.0282 0
134.012 C6H2N2O2- 1 134.0122 -1.24
134.036 C6H4N3O- 1 134.036 -0.11
136.0151 C5H2N3O2- 1 136.0152 -1.1
145.0282 C7H3N3O- 2 145.0282 0.34
149.023 C6H3N3O2- 1 149.0231 -0.44
157.0281 C8H3N3O- 2 157.0282 -0.13
158.036 C8H4N3O- 2 158.036 -0.22
160.0153 C7H2N3O2- 1 160.0152 0.06
161.023 C7H3N3O2- 1 161.0231 -0.4
162.031 C7H4N3O2- 1 162.0309 0.62
173.023 C8H3N3O2- 1 173.0231 -0.43
188.0101 C8H2N3O3- 1 188.0102 -0.13
189.0181 C8H3N3O3- 1 189.018 0.85
189.0543 C9H7N3O2- 1 189.0544 -0.4
192.0419 C8H6N3O3- 2 192.0415 2.27
205.0493 C9H7N3O3- 1 205.0493 0.1
206.0031 C8H4N3O2S- 1 206.003 0.77
220.9901 C8H3N3O3S- 1 220.9901 0.13
221.9979 C8H4N3O3S- 1 221.9979 -0.07
264.0449 C11H10N3O3S- 1 264.0448 0.21
296.0707 C12H14N3O4S- 1 296.0711 -1.18
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0145 103843.2 8
65.9985 94027.8 7
68.0016 35158.9 2
89.0145 26253.1 2
90.0223 82476.2 6
92.0254 137913 10
93.0094 25751 2
95.025 218694.6 17
102.0223 22381.9 1
105.0332 41842.5 3
106.0172 879800.6 69
120.0091 66981.6 5
132.0203 55984.6 4
133.0282 2511885 197
134.012 30597.2 2
134.036 26743.1 2
136.0151 57512.6 4
145.0282 102334.9 8
149.023 397864.5 31
157.0281 5415835.5 425
158.036 595969.5 46
160.0153 1065820.9 83
161.023 176045.4 13
162.031 36761.1 2
173.023 600239.6 47
188.0101 30880.3 2
189.0181 74221.4 5
189.0543 290367 22
192.0419 41609 3
205.0493 20805.1 1
206.0031 15889.8 1
220.9901 3295902.5 259
221.9979 483650 38
264.0449 12703081 999
296.0707 117292.1 9
//
