ACCESSION: MSBNK-Eawag-EQ358009
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-004i-9300000000-d2ee5fa2f7585c731f11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.37
51.023 C4H3+ 1 51.0229 1.05
52.0182 C3H2N+ 1 52.0182 1.05
52.0308 C4H4+ 1 52.0308 1.32
53.0023 C3HO+ 1 53.0022 1.49
53.0135 C2HN2+ 1 53.0134 0.86
53.026 C3H3N+ 1 53.026 0.93
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 0.74
54.0339 C3H4N+ 1 54.0338 1.01
54.0465 C4H6+ 1 54.0464 0.9
55.0179 C3H3O+ 1 55.0178 0.89
55.0291 C2H3N2+ 1 55.0291 1.01
55.0417 C3H5N+ 1 55.0417 0.72
56.0496 C3H6N+ 1 56.0495 1.33
56.9794 C2HS+ 1 56.9793 0.92
57.9872 C2H2S+ 1 57.9872 0.82
58.9825 CHNS+ 1 58.9824 1.16
58.9951 C2H3S+ 1 58.995 1.23
59.9665 COS+ 1 59.9664 0.72
59.9903 CH2NS+ 1 59.9902 0.39
62.0151 C5H2+ 1 62.0151 0.46
63.023 C5H3+ 1 63.0229 0.69
64.0182 C4H2N+ 1 64.0182 0.7
64.0308 C5H4+ 1 64.0308 0.6
65.026 C4H3N+ 1 65.026 0.76
65.0386 C5H5+ 1 65.0386 0.67
66.0213 C3H2N2+ 1 66.0212 0.77
66.0339 C4H4N+ 1 66.0338 0.67
66.0465 C5H6+ 1 66.0464 0.88
67.0417 C4H5N+ 1 67.0417 0.44
68.0132 C3H2NO+ 1 68.0131 1.03
68.0257 C4H4O+ 1 68.0257 1.09
68.0494 C4H6N+ 1 68.0495 -0.52
68.9794 C3HS+ 1 68.9793 0.47
69.0084 C2HN2O+ 1 69.0083 0.45
69.9872 C3H2S+ 1 69.9872 0.39
70.9824 C2HNS+ 1 70.9824 0.26
70.995 C3H3S+ 1 70.995 0.46
71.9665 C2OS+ 1 71.9664 0.46
71.9902 C2H2NS+ 1 71.9902 -0.65
75.0104 C5HN+ 1 75.0104 -0.01
75.023 C6H3+ 1 75.0229 0.45
76.0182 C5H2N+ 1 76.0182 0.32
77.026 C5H3N+ 1 77.026 -0.14
78.0339 C5H4N+ 1 78.0338 0.44
79.0291 C4H3N2+ 1 79.0291 -0.06
79.0417 C5H5N+ 1 79.0417 0.25
80.0369 C4H4N2+ 1 80.0369 0.26
80.0495 C5H6N+ 1 80.0495 0.18
80.9795 C4HS+ 1 80.9793 1.51
81.0335 C5H5O+ 1 81.0335 -0.39
81.9872 C4H2S+ 1 81.9872 0.58
82.9824 C3HNS+ 1 82.9824 0.22
82.995 C4H3S+ 1 82.995 -0.09
83.9903 C3H2NS+ 1 83.9902 0.64
84.0029 C4H4S+ 1 84.0028 0.92
84.9856 C2HN2S+ 1 84.9855 1.35
84.9982 C3H3NS+ 1 84.9981 1.51
85.9696 C2NOS+ 1 85.9695 1.27
88.0182 C6H2N+ 1 88.0182 0.85
89.0261 C6H3N+ 1 89.026 1.01
90.0339 C6H4N+ 1 90.0338 1.27
91.0291 C5H3N2+ 1 91.0291 -0.05
91.0417 C6H5N+ 1 91.0417 0.98
92.037 C5H4N2+ 1 92.0369 0.77
92.9794 C5HS+ 1 92.9793 1.1
93.0448 C5H5N2+ 1 93.0447 1.13
93.9873 C5H2S+ 1 93.9872 0.93
94.0288 C5H4NO+ 1 94.0287 0.1
94.9826 C4HNS+ 1 94.9824 1.77
94.9951 C5H3S+ 1 94.995 0.87
95.0366 C5H5NO+ 1 95.0366 0.68
95.9903 C4H2NS+ 1 95.9902 0.97
96.0029 C5H4S+ 1 96.0028 0.39
96.0444 C5H6NO+ 1 96.0444 0.31
96.9982 C4H3NS+ 1 96.9981 0.91
97.0107 C5H5S+ 1 97.0106 0.44
97.0523 C5H7NO+ 1 97.0522 1.18
102.0215 C6H2N2+ 1 102.0212 2.26
102.0337 C7H4N+ 1 102.0338 -1.13
103.0292 C6H3N2+ 1 103.0291 0.73
103.0417 C7H5N+ 1 103.0417 0.87
104.037 C6H4N2+ 1 104.0369 0.58
105.0448 C6H5N2+ 1 105.0447 0.91
105.9872 C6H2S+ 1 105.9872 -0.12
106.0526 C6H6N2+ 1 106.0525 0.38
107.9903 C5H2NS+ 1 107.9902 0.13
108.0446 C6H6NO+ 1 108.0444 1.94
108.9982 C5H3NS+ 1 108.9981 1
109.9935 C4H2N2S+ 1 109.9933 1.27
110.006 C5H4NS+ 1 110.0059 0.67
110.0477 C5H6N2O+ 1 110.0475 1.69
111.0137 C5H5NS+ 1 111.0137 -0.55
111.0317 C5H5NO2+ 1 111.0315 1.62
111.0554 C5H7N2O+ 1 111.0553 0.64
113.0055 C5H5OS+ 1 113.0056 -0.46
116.037 C7H4N2+ 1 116.0369 0.69
117.0448 C7H5N2+ 1 117.0447 0.99
118.04 C6H4N3+ 1 118.04 0.39
118.0525 C7H6N2+ 1 118.0525 -0.08
119.0479 C6H5N3+ 1 119.0478 1.19
119.0606 C7H7N2+ 1 119.0604 1.47
119.9904 C6H2NS+ 1 119.9902 1.03
120.0318 C6H4N2O+ 1 120.0318 0.22
120.0558 C6H6N3+ 1 120.0556 1.3
120.9982 C6H3NS+ 1 120.9981 1.06
121.0397 C6H5N2O+ 1 121.0396 0.67
122.006 C6H4NS+ 1 122.0059 0.68
123.0137 C6H5NS+ 1 123.0137 0.15
127.9927 C5H4O2S+ 1 127.9927 0.45
130.0401 C7H4N3+ 1 130.04 1.2
131.0479 C7H5N3+ 1 131.0478 0.85
132.0557 C7H6N3+ 1 132.0556 0.81
133.0638 C7H7N3+ 1 133.0634 2.34
135.0013 C6H3N2S+ 1 135.0011 0.85
136.0092 C6H4N2S+ 1 136.009 1.69
136.0268 C6H4N2O2+ 1 136.0267 0.67
137.017 C6H5N2S+ 1 137.0168 1.35
146.0349 C7H4N3O+ 1 146.0349 -0.12
147.0014 C7H3N2S+ 1 147.0011 2
147.0429 C7H5N3O+ 1 147.0427 1.61
148.0091 C7H4N2S+ 1 148.009 1.01
148.0504 C7H6N3O+ 1 148.0505 -0.93
149.0171 C7H5N2S+ 1 149.0168 1.77
152.9878 C6H3NO2S+ 1 152.9879 -0.72
158.0351 C8H4N3O+ 1 158.0349 1.09
159.0428 C8H5N3O+ 1 159.0427 0.73
162.0122 C7H4N3S+ 1 162.012 0.96
163.0198 C7H5N3S+ 1 163.0199 -0.55
190.007 C8H4N3OS+ 1 190.007 0.43
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
50.0152 8343906 127
51.023 2939834.2 44
52.0182 5820077.5 88
52.0308 1955704.5 29
53.0023 882993.1 13
53.0135 170895.1 2
53.026 1170021.4 17
53.0386 1020565.1 15
53.9975 1060506.8 16
54.0339 1608488.2 24
54.0465 194379.2 2
55.0179 535480.1 8
55.0291 203830 3
55.0417 163731.2 2
56.0496 673685.6 10
56.9794 697613.8 10
57.9872 3908352.8 59
58.9825 507008.9 7
58.9951 154932.1 2
59.9665 634773.2 9
59.9903 1173647.4 17
62.0151 2593892.8 39
63.023 10196099 155
64.0182 8662381 132
64.0308 2311973 35
65.0022 793258.25 12
65.026 13299211 203
65.0386 2697728.5 41
66.0213 3194544 48
66.0339 2340547.2 35
66.0465 538866.2 8
67.0417 6500243 99
68.0132 113822.8 1
68.0257 522138.9 7
68.0494 211881.4 3
68.9794 17754944 271
69.0084 3482023.2 53
69.9872 12084793 184
70.9824 116912.4 1
70.995 1079363.6 16
71.9665 109880.2 1
71.9902 163794.4 2
75.0104 2009856.5 30
75.023 517643.9 7
76.0182 37113048 566
77.026 65403132 999
78.0339 15599141 238
79.0291 2338529.2 35
79.0417 8728396 133
80.0369 777462.2 11
80.0495 1495391.6 22
80.9795 894072.1 13
81.0335 370246.9 5
81.9872 21867442 334
82.9824 8618382 131
82.995 526554 8
83.9903 4018855.8 61
84.0029 847582.1 12
84.9856 595763.7 9
84.9982 329179.7 5
85.9696 99716.2 1
88.0182 535974.9 8
89.0261 746596.8 11
90.0339 5424601.5 82
91.0291 179657.5 2
91.0417 2577311.2 39
92.037 44120416 673
92.9794 12607744 192
93.0448 3500064.8 53
93.9747 1756077.375 26
93.9873 11256730 171
94.0288 637596.4 9
94.9826 1203038.9 18
94.9951 13594000 207
95.0366 2646324.2 40
95.9903 1816615.5 27
96.0029 6544781 99
96.0444 3046428.2 46
96.9982 154965.7 2
97.0107 550246.9 8
97.0523 534239.2 8
102.0215 101945.1 1
102.0337 132868.3 2
103.0292 12838657 196
103.0417 1116279.1 17
104.037 28626628 437
105.0448 11182617 170
105.9872 204110.4 3
106.0526 1630589.1 24
107.9903 1176251.2 17
108.0446 191227.9 2
108.9858 1001356.313 15
108.9982 16297995 248
109.9935 649311.2 9
110.006 3033402.5 46
110.0477 619660.9 9
111.0137 181034.3 2
111.0317 216749 3
111.0554 126249.1 1
113.0055 150990 2
116.037 912779 13
117.0448 97160.8 1
118.04 1429980 21
118.0525 906760.7 13
119.0479 6726429 102
119.0606 494919.3 7
119.9904 8064707.5 123
120.0318 585825.5 8
120.0558 576908.6 8
120.9982 2440652.5 37
121.0397 2518133.5 38
122.006 8606445 131
123.0137 1572019.1 24
127.9927 349394.9 5
130.0401 10140067 154
131.0241 740102.9375 11
131.0479 9926246 151
132.0557 429484.6 6
133.0638 739550.4 11
135.0013 2702214.2 41
136.0092 2143155.2 32
136.0268 1840462.1 28
137.017 1198902.2 18
146.0349 465815.4 7
147.0014 341138.3 5
147.0429 152585.8 2
148.0091 108040.6 1
148.0504 117379.8 1
149.0171 133295.7 2
152.9878 114358.5 1
158.0351 1181632.2 18
159.0428 2326842.2 35
162.0122 1049726.6 16
163.0198 124844.9 1
190.007 114123.3 1
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