ACCESSION: MSBNK-Eawag-EQ358006
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
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 3580
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$EXACT_MASS: 265.08850
CH$SMILES: CCCSC1=CC2=C(C=C1)N=C(N2)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
C01779
CH$LINK: PUBCHEM
CID:2082
CH$LINK: INCHIKEY
HXHWSAZORRCQMX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1998
CH$LINK: COMPTOX
DTXSID0022563
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 266.0953
MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958
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$SPLASH: splash10-052f-0900000000-bef5aa7a328477b1c279
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0083 C2HN2O+ 1 69.0083 0.01
77.0258 C5H3N+ 1 77.026 -2.08
79.0417 C5H5N+ 1 79.0417 0.5
90.0339 C6H4N+ 1 90.0338 0.94
92.0369 C5H4N2+ 1 92.0369 0.22
95.0366 C5H5NO+ 1 95.0366 0.37
96.0028 C5H4S+ 1 96.0028 0.29
96.0445 C5H6NO+ 1 96.0444 1.46
97.0107 C5H5S+ 1 97.0106 0.75
103.0417 C7H5N+ 1 103.0417 0.48
104.0369 C6H4N2+ 1 104.0369 -0.09
105.0448 C6H5N2+ 1 105.0447 0.53
106.0527 C6H6N2+ 1 106.0525 1.04
108.9981 C5H3NS+ 1 108.9981 0.17
111.0137 C5H5NS+ 1 111.0137 0.08
112.0216 C5H6NS+ 1 112.0215 0.66
118.0524 C7H6N2+ 1 118.0525 -1.01
119.0479 C6H5N3+ 1 119.0478 0.85
120.0319 C6H4N2O+ 1 120.0318 0.3
120.0556 C6H6N3+ 1 120.0556 -0.2
120.9981 C6H3NS+ 1 120.9981 0.48
122.0059 C6H4NS+ 1 122.0059 0.19
123.0138 C6H5NS+ 1 123.0137 0.39
124.0216 C6H6NS+ 1 124.0215 0.51
130.0401 C7H4N3+ 1 130.04 0.97
131.0479 C7H5N3+ 1 131.0478 0.85
132.0558 C7H6N3+ 1 132.0556 1.03
133.0636 C7H7N3+ 1 133.0634 0.84
134.0474 C7H6N2O+ 1 134.0475 -0.11
134.0714 C7H8N3+ 1 134.0713 0.87
135.0012 C6H3N2S+ 1 135.0011 0.7
136.0091 C6H4N2S+ 1 136.009 0.88
136.993 C6H3NOS+ 1 136.993 0.39
137.0169 C6H5N2S+ 1 137.0168 0.84
138.0246 C6H6N2S+ 1 138.0246 -0.37
146.0712 C8H8N3+ 1 146.0713 -0.57
147.0428 C7H5N3O+ 1 147.0427 0.52
148.0091 C7H4N2S+ 1 148.009 0.6
149.0169 C7H5N2S+ 1 149.0168 0.63
150.0247 C7H6N2S+ 1 150.0246 0.8
158.0351 C8H4N3O+ 1 158.0349 1.28
159.0428 C8H5N3O+ 1 159.0427 0.55
160.0506 C8H6N3O+ 1 160.0505 0.57
162.0122 C7H4N3S+ 1 162.012 0.71
163.0199 C7H5N3S+ 1 163.0199 0.37
164.0041 C7H4N2OS+ 1 164.0039 1.55
164.0277 C7H6N3S+ 1 164.0277 0.22
165.0357 C7H7N3S+ 1 165.0355 1.15
166.0194 C7H6N2OS+ 1 166.0195 -0.57
172.0506 C9H6N3O+ 1 172.0505 0.65
176.0276 C8H6N3S+ 1 176.0277 -0.76
177.0356 C8H7N3S+ 1 177.0355 0.68
178.0434 C8H8N3S+ 1 178.0433 0.54
179.0512 C8H9N3S+ 1 179.0512 0.39
186.0409 C8H4N5O+ 1 186.041 -0.73
186.066 C10H8N3O+ 1 186.0662 -1.01
190.007 C8H4N3OS+ 1 190.007 0.48
191.0148 C8H5N3OS+ 1 191.0148 0.29
192.0226 C8H6N3OS+ 1 192.0226 0.21
204.0228 C9H6N3OS+ 1 204.0226 0.98
205.0306 C9H7N3OS+ 1 205.0304 0.95
234.0698 C11H12N3OS+ 1 234.0696 1.03
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
69.0083 838076.2 2
77.0258 1038468.9 2
79.0417 1384792 3
90.0339 601651 1
92.0369 1784156 4
95.0366 568395.9 1
96.0028 2687023 6
96.0445 468347.8 1
97.0107 408037.4 1
103.0417 1880591.2 4
104.0369 6830823.5 17
105.0448 3753368 9
106.0527 690112.8 1
108.9981 1989254.1 5
111.0137 1305956 3
112.0216 677659.8 1
118.0524 880514.3 2
119.0479 22379430 57
120.0319 450500.7 1
120.0556 1498322.4 3
120.9981 8390345 21
122.0059 7643387 19
123.0138 4320007 11
124.0216 523592.5 1
130.0401 4898189 12
131.0479 32883886 85
132.0558 2283108 5
133.0636 2775322 7
134.0474 890527.9 2
134.0714 891967.1 2
135.0012 587558.6 1
136.0091 37291696 96
136.993 420127.8 1
137.0169 3538410.8 9
138.0246 501359.5 1
146.0712 1508572.4 3
147.0428 16649219 43
148.0091 1790446.9 4
149.0169 1991994.9 5
150.0247 2413421.8 6
158.0351 4384529 11
159.0428 294614464 761
160.0506 5730394 14
162.0122 2961228.2 7
163.0199 98729192 255
164.0041 2260003.5 5
164.0277 19788660 51
165.0357 2526717 6
166.0194 1827268.1 4
172.0506 596121.3 1
176.0276 508813 1
177.0356 684778.8 1
178.0434 608873.6 1
179.0512 1004600.1 2
186.0409 720379.2 1
186.066 451145 1
190.007 6717063 17
191.0148 386457664 999
192.0226 64283412 166
204.0228 3693087 9
205.0306 661105.4 1
234.0698 5849934.5 15
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