ACCESSION: MSBNK-Eawag-EQ358008
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0kx3-7900000000-1fd9a63d8e217dc205d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 1.05
52.0308 C4H4+ 1 52.0308 0.93
53.0022 C3HO+ 1 53.0022 0.55
53.0134 C2HN2+ 1 53.0134 -0.65
53.026 C3H3N+ 1 53.026 0.56
53.0386 C4H5+ 1 53.0386 0.63
53.9975 C2NO+ 1 53.9974 1.3
54.0339 C3H4N+ 1 54.0338 1.01
54.0465 C4H6+ 1 54.0464 2.38
55.0179 C3H3O+ 1 55.0178 0.34
55.029 C2H3N2+ 1 55.0291 -1.54
55.0417 C3H5N+ 1 55.0417 0.35
56.0495 C3H6N+ 1 56.0495 0.44
56.9794 C2HS+ 1 56.9793 0.22
57.9872 C2H2S+ 1 57.9872 0.82
58.9824 CHNS+ 1 58.9824 0.31
58.995 C2H3S+ 1 58.995 -0.13
59.9665 COS+ 1 59.9664 1.05
59.9902 CH2NS+ 1 59.9902 -0.27
62.0151 C5H2+ 1 62.0151 0.46
63.023 C5H3+ 1 63.0229 0.69
64.0182 C4H2N+ 1 64.0182 0.54
64.0308 C5H4+ 1 64.0308 0.91
65.026 C4H3N+ 1 65.026 0.61
65.0386 C5H5+ 1 65.0386 0.82
66.0213 C3H2N2+ 1 66.0212 0.92
66.0338 C4H4N+ 1 66.0338 0.07
66.0464 C5H6+ 1 66.0464 -0.18
67.0417 C4H5N+ 1 67.0417 0.74
68.0131 C3H2NO+ 1 68.0131 0.44
68.0257 C4H4O+ 1 68.0257 0.2
68.0495 C4H6N+ 1 68.0495 0.36
68.9794 C3HS+ 1 68.9793 0.47
69.0084 C2HN2O+ 1 69.0083 0.45
69.9872 C3H2S+ 1 69.9872 0.54
70.995 C3H3S+ 1 70.995 0.32
71.9665 C2OS+ 1 71.9664 0.46
71.9903 C2H2NS+ 1 71.9902 0.47
75.0103 C5HN+ 1 75.0104 -0.81
75.0229 C6H3+ 1 75.0229 -0.09
76.0182 C5H2N+ 1 76.0182 0.19
77.026 C5H3N+ 1 77.026 -0.01
78.0339 C5H4N+ 1 78.0338 0.44
79.0291 C4H3N2+ 1 79.0291 0.45
79.0417 C5H5N+ 1 79.0417 0.25
80.0369 C4H4N2+ 1 80.0369 0.13
80.0495 C5H6N+ 1 80.0495 0.18
80.9794 C4HS+ 1 80.9793 0.4
81.0336 C5H5O+ 1 81.0335 0.85
81.9872 C4H2S+ 1 81.9872 0.58
82.0288 C4H4NO+ 1 82.0287 0.12
82.9824 C3HNS+ 1 82.9824 -0.02
82.995 C4H3S+ 1 82.995 0.03
83.9903 C3H2NS+ 1 83.9902 0.64
84.0029 C4H4S+ 1 84.0028 0.92
84.9855 C2HN2S+ 1 84.9855 -0.06
84.9981 C3H3NS+ 1 84.9981 0.34
85.9696 C2NOS+ 1 85.9695 0.8
85.982 C3H2OS+ 1 85.9821 -0.9
88.0181 C6H2N+ 1 88.0182 -0.86
89.026 C6H3N+ 1 89.026 0.22
90.0339 C6H4N+ 1 90.0338 0.94
91.0292 C5H3N2+ 1 91.0291 1.38
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 0.82
94.0288 C5H4NO+ 1 94.0287 0.42
94.0526 C5H6N2+ 1 94.0525 0.85
94.9824 C4HNS+ 1 94.9824 0.3
94.9951 C5H3S+ 1 94.995 0.76
95.0366 C5H5NO+ 1 95.0366 0.68
95.9904 C4H2NS+ 1 95.9902 1.29
96.0029 C5H4S+ 1 96.0028 0.6
96.0444 C5H6NO+ 1 96.0444 0.41
96.9981 C4H3NS+ 1 96.9981 0.09
97.0108 C5H5S+ 1 97.0106 1.16
97.0522 C5H7NO+ 1 97.0522 0.15
102.0338 C7H4N+ 1 102.0338 -0.25
103.0292 C6H3N2+ 1 103.0291 0.73
103.0417 C7H5N+ 1 103.0417 0.48
104.037 C6H4N2+ 1 104.0369 0.48
105.0448 C6H5N2+ 1 105.0447 0.91
105.987 C6H2S+ 1 105.9872 -1.25
106.0288 C6H4NO+ 1 106.0287 0.66
106.0401 C5H4N3+ 1 106.04 0.82
106.0526 C6H6N2+ 1 106.0525 0.48
107.9902 C5H2NS+ 1 107.9902 -0.62
108.0029 C6H4S+ 1 108.0028 0.99
108.0443 C6H6NO+ 1 108.0444 -1.11
108.9982 C5H3NS+ 1 108.9981 1
109.9933 C4H2N2S+ 1 109.9933 0.18
110.006 C5H4NS+ 1 110.0059 0.67
110.0475 C5H6N2O+ 1 110.0475 0.42
111.0139 C5H5NS+ 1 111.0137 1.34
111.0315 C5H5NO2+ 1 111.0315 0.63
111.0553 C5H7N2O+ 1 111.0553 0.28
112.0217 C5H6NS+ 1 112.0215 1.1
114.0011 C4H4NOS+ 1 114.0008 2.1
116.037 C7H4N2+ 1 116.0369 0.43
117.0447 C7H5N2+ 1 117.0447 0.13
118.04 C6H4N3+ 1 118.04 0.14
118.0525 C7H6N2+ 1 118.0525 -0.17
119.0479 C6H5N3+ 1 119.0478 1.1
119.9904 C6H2NS+ 1 119.9902 1.03
120.032 C6H4N2O+ 1 120.0318 1.3
120.0558 C6H6N3+ 1 120.0556 1.22
120.9982 C6H3NS+ 1 120.9981 0.9
121.0397 C6H5N2O+ 1 121.0396 0.58
122.006 C6H4NS+ 1 122.0059 0.77
123.0138 C6H5NS+ 1 123.0137 0.39
123.9852 C5H2NOS+ 1 123.9852 0.07
127.9928 C5H4O2S+ 1 127.9927 1.16
130.0401 C7H4N3+ 1 130.04 1.2
131.0479 C7H5N3+ 1 131.0478 1.08
132.0318 C7H4N2O+ 1 132.0318 -0.18
132.0557 C7H6N3+ 1 132.0556 0.58
133.0635 C7H7N3+ 1 133.0634 0.39
134.0349 C6H4N3O+ 1 134.0349 -0.21
134.0475 C7H6N2O+ 1 134.0475 -0.03
134.0714 C7H8N3+ 1 134.0713 0.72
135.0012 C6H3N2S+ 1 135.0011 0.48
136.0091 C6H4N2S+ 1 136.009 1.1
136.0268 C6H4N2O2+ 1 136.0267 0.45
137.0169 C6H5N2S+ 1 137.0168 0.91
146.035 C7H4N3O+ 1 146.0349 0.63
146.0714 C8H8N3+ 1 146.0713 0.8
147.0013 C7H3N2S+ 1 147.0011 1.12
147.0429 C7H5N3O+ 1 147.0427 1
148.0093 C7H4N2S+ 1 148.009 1.96
148.0506 C7H6N3O+ 1 148.0505 0.48
149.017 C7H5N2S+ 1 149.0168 1.04
150.0246 C7H6N2S+ 1 150.0246 0.06
152.9878 C6H3NO2S+ 1 152.9879 -0.4
158.035 C8H4N3O+ 1 158.0349 0.83
159.0429 C8H5N3O+ 1 159.0427 0.92
160.0508 C8H6N3O+ 1 160.0505 1.76
162.0122 C7H4N3S+ 1 162.012 0.77
163.02 C7H5N3S+ 1 163.0199 0.86
164.0277 C7H6N3S+ 1 164.0277 0.34
164.9994 C6H3N3OS+ 1 164.9991 1.67
165.012 C7H5N2OS+ 1 165.0117 1.51
167.999 C6H4N2O2S+ 1 167.9988 1.25
176.0276 C8H6N3S+ 1 176.0277 -0.42
190.0072 C8H4N3OS+ 1 190.007 1.06
191.0149 C8H5N3OS+ 1 191.0148 0.66
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
50.0151 2711611 43
51.0229 1133640.9 18
52.0182 2504144.5 40
52.0308 1085953.5 17
53.0022 408747.2 6
53.0134 123963.8 2
53.026 1014351.3 16
53.0386 587983.7 9
53.9975 200956 3
54.0339 1379236.4 22
54.0465 85242.4 1
55.0179 172601.7 2
55.029 93125.1 1
55.0417 145994.7 2
56.0495 510088.1 8
56.9794 192439.1 3
57.9872 2637040 42
58.9824 221056.7 3
58.995 83069.3 1
59.9665 108774.3 1
59.9902 987782.4 15
62.0151 758030 12
63.023 4303913.5 69
64.0182 3287748.8 53
64.0308 1367387 22
65.026 5813390.5 93
65.0386 2217522.5 35
66.0213 1311323 21
66.0338 1592670.5 25
66.0464 1134503.5 18
67.0417 5105354.5 82
68.0131 131381.4 2
68.0257 183355.1 2
68.0495 436432.5 7
68.9794 6942357 112
69.0084 2651470.5 42
69.9872 10942580 176
70.995 865021.1 13
71.9665 122311.6 1
71.9903 202701.5 3
75.0103 383727.1 6
75.0229 530294.9 8
76.0182 13749839 222
77.026 57283784 925
78.0339 10501495 169
79.0291 2119059.2 34
79.0417 14039447 226
80.0369 1374898.2 22
80.0495 1539339.2 24
80.9794 380720.2 6
81.0336 168532.9 2
81.9872 11785861 190
82.0288 1064578.4 17
82.9824 6000451.5 96
82.995 447295.4 7
83.9903 3253280.5 52
84.0029 643699.1 10
84.9855 457918.1 7
84.9981 965964.1 15
85.9696 192143.5 3
85.982 135869.6 2
88.0181 321166.2 5
89.026 590232.5 9
90.0339 6422347 103
91.0292 351885.9 5
91.0417 3293117.2 53
92.037 53583180 865
92.9794 6035386 97
93.0448 4927971 79
93.9873 15395184 248
94.0288 896161.9 14
94.0526 1142027.6 18
94.9824 1128525.2 18
94.9951 9916943 160
95.0366 3878278.5 62
95.9904 1626349.6 26
96.0029 12824808 207
96.0444 3818065.5 61
96.9981 794952.6 12
97.0108 997835.9 16
97.0522 1136417.2 18
102.0338 461599.7 7
103.0292 10983605 177
103.0417 3735706.5 60
104.037 61849204 999
105.0448 14339126 231
105.987 226154.8 3
106.0288 186496.2 3
106.0401 165839.2 2
106.0526 3117773 50
107.9902 549045.4 8
108.0029 126481.8 2
108.0443 87382.1 1
108.9982 32752752 529
109.9933 1491216.9 24
110.006 4751825 76
110.0475 503159.9 8
111.0139 1220102.1 19
111.0315 483884.5 7
111.0553 335035.6 5
112.0217 456677.1 7
114.0011 166735.7 2
116.037 1657261.1 26
117.0447 209754 3
118.04 1595191.5 25
118.0525 1790996.1 28
119.0479 34753328 561
119.9904 6753854.5 109
120.032 1330827.9 21
120.0558 2524962 40
120.9982 13699859 221
121.0397 2961137 47
122.006 21214226 342
123.0138 4574968.5 73
123.9852 414327.3 6
127.9928 696472.7 11
130.0401 19787956 319
131.0479 45426240 733
132.0318 119455.9 1
132.0557 1968707.4 31
133.0635 2856190.5 46
134.0349 366936.1 5
134.0475 219883.9 3
134.0714 382717.4 6
135.0012 5669130 91
136.0091 18776390 303
136.0268 3770456.2 60
137.0169 3759197 60
146.035 1110483.1 17
146.0714 206245.4 3
147.0013 796381.3 12
147.0429 2595104.8 41
148.0093 176598.2 2
148.0506 220723.9 3
149.017 1250151.9 20
150.0246 227776.3 3
152.9878 735136 11
158.035 5428470.5 87
159.0429 25663428 414
160.0508 1188638.8 19
162.0122 4137294 66
163.02 3926234.8 63
164.0277 1061985.4 17
164.9994 191351.1 3
165.012 375042.1 6
167.999 96911.2 1
176.0276 127498.9 2
190.0072 1769409.5 28
191.0149 1699901.4 27
//
