ACCESSION: MSBNK-Eawag-EQ358007
RECORD_TITLE: Albendazole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0a59-1900000000-e6bb8973c619c5c8931f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.023 C4H3+ 1 51.0229 1.05
52.0181 C3H2N+ 1 52.0182 -2.22
52.0307 C4H4+ 1 52.0308 -0.22
53.0022 C3HO+ 1 53.0022 0.73
53.026 C3H3N+ 1 53.026 0.93
54.0339 C3H4N+ 1 54.0338 0.64
57.9872 C2H2S+ 1 57.9872 0.82
58.9824 CHNS+ 1 58.9824 0.48
59.9903 CH2NS+ 1 59.9902 0.23
63.0228 C5H3+ 1 63.0229 -1.21
64.018 C4H2N+ 1 64.0182 -2.12
64.0307 C5H4+ 1 64.0308 -0.18
65.026 C4H3N+ 1 65.026 0.45
65.0386 C5H5+ 1 65.0386 0.82
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 0.14
68.9793 C3HS+ 1 68.9793 0.04
69.0083 C2HN2O+ 1 69.0083 -0.42
69.9872 C3H2S+ 1 69.9872 -0.04
70.9825 C2HNS+ 1 70.9824 1.39
70.995 C3H3S+ 1 70.995 0.46
71.9665 C2OS+ 1 71.9664 1.29
71.9903 C2H2NS+ 1 71.9902 0.19
76.0182 C5H2N+ 1 76.0182 -0.34
77.026 C5H3N+ 1 77.026 -0.14
78.0339 C5H4N+ 1 78.0338 0.31
79.029 C4H3N2+ 1 79.0291 -0.44
79.0417 C5H5N+ 1 79.0417 0.25
80.0369 C4H4N2+ 1 80.0369 0.13
80.0495 C5H6N+ 1 80.0495 0.68
81.9872 C4H2S+ 1 81.9872 0.34
82.0288 C4H4NO+ 1 82.0287 0.24
82.9824 C3HNS+ 1 82.9824 0.22
83.9903 C3H2NS+ 1 83.9902 0.76
84.0028 C4H4S+ 1 84.0028 0.33
84.9854 C2HN2S+ 1 84.9855 -1.48
84.9981 C3H3NS+ 1 84.9981 0.34
85.9821 C3H2OS+ 1 85.9821 0.27
90.0339 C6H4N+ 1 90.0338 0.6
91.0417 C6H5N+ 1 91.0417 0.21
92.037 C5H4N2+ 1 92.0369 0.66
92.9794 C5HS+ 1 92.9793 0.35
93.0449 C5H5N2+ 1 93.0447 1.56
93.9873 C5H2S+ 1 93.9872 0.82
94.0527 C5H6N2+ 1 94.0525 1.39
94.9824 C4HNS+ 1 94.9824 0.3
94.9951 C5H3S+ 1 94.995 0.76
95.0366 C5H5NO+ 1 95.0366 0.58
95.9904 C4H2NS+ 1 95.9902 1.08
96.0029 C5H4S+ 1 96.0028 0.49
96.0444 C5H6NO+ 1 96.0444 0.31
96.9982 C4H3NS+ 1 96.9981 1.02
97.0108 C5H5S+ 1 97.0106 1.57
97.0523 C5H7NO+ 1 97.0522 0.98
103.0291 C6H3N2+ 1 103.0291 0.54
103.0417 C7H5N+ 1 103.0417 0.87
104.0369 C6H4N2+ 1 104.0369 0.39
105.0448 C6H5N2+ 1 105.0447 0.81
106.0289 C6H4NO+ 1 106.0287 1.51
106.04 C5H4N3+ 1 106.04 -0.22
106.0526 C6H6N2+ 1 106.0525 0.57
108.0028 C6H4S+ 1 108.0028 -0.02
108.9982 C5H3NS+ 1 108.9981 0.9
109.9934 C4H2N2S+ 1 109.9933 0.54
110.0059 C5H4NS+ 1 110.0059 0.3
110.0474 C5H6N2O+ 1 110.0475 -0.95
111.0138 C5H5NS+ 1 111.0137 0.71
112.0215 C5H6NS+ 1 112.0215 -0.15
114.0009 C4H4NOS+ 1 114.0008 0.87
116.0369 C7H4N2+ 1 116.0369 -0.25
117.0447 C7H5N2+ 1 117.0447 -0.04
118.04 C6H4N3+ 1 118.04 -0.03
118.0526 C7H6N2+ 1 118.0525 0.34
119.0479 C6H5N3+ 1 119.0478 1.02
119.9904 C6H2NS+ 1 119.9902 1.03
120.032 C6H4N2O+ 1 120.0318 1.63
120.0557 C6H6N3+ 1 120.0556 0.89
120.9982 C6H3NS+ 1 120.9981 0.73
122.006 C6H4NS+ 1 122.0059 0.6
123.0138 C6H5NS+ 1 123.0137 0.47
123.9853 C5H2NOS+ 1 123.9852 1.2
124.0216 C6H6NS+ 1 124.0215 0.27
127.9927 C5H4O2S+ 1 127.9927 0.38
130.0401 C7H4N3+ 1 130.04 1.2
131.0479 C7H5N3+ 1 131.0478 1
132.0319 C7H4N2O+ 1 132.0318 1.03
132.0557 C7H6N3+ 1 132.0556 0.81
133.0635 C7H7N3+ 1 133.0634 0.69
134.035 C6H4N3O+ 1 134.0349 0.91
134.0474 C7H6N2O+ 1 134.0475 -0.26
134.0711 C7H8N3+ 1 134.0713 -1.07
135.0011 C6H3N2S+ 1 135.0011 0.03
136.0091 C6H4N2S+ 1 136.009 1.03
136.0266 C6H4N2O2+ 1 136.0267 -0.58
136.9931 C6H3NOS+ 1 136.993 0.61
137.0169 C6H5N2S+ 1 137.0168 0.84
138.0249 C6H6N2S+ 1 138.0246 1.81
146.0349 C7H4N3O+ 1 146.0349 0.29
146.0712 C8H8N3+ 1 146.0713 -0.3
147.0428 C7H5N3O+ 1 147.0427 0.79
148.009 C7H4N2S+ 1 148.009 0.4
148.0509 C7H6N3O+ 1 148.0505 2.38
149.017 C7H5N2S+ 1 149.0168 1.17
150.0246 C7H6N2S+ 1 150.0246 0.06
152.9882 C6H3NO2S+ 1 152.9879 2.15
158.0351 C8H4N3O+ 1 158.0349 1.09
159.0428 C8H5N3O+ 1 159.0427 0.73
160.0507 C8H6N3O+ 1 160.0505 0.95
162.0121 C7H4N3S+ 1 162.012 0.59
163.02 C7H5N3S+ 1 163.0199 0.55
164.0039 C7H4N2OS+ 1 164.0039 -0.09
164.0277 C7H6N3S+ 1 164.0277 0.34
164.9993 C6H3N3OS+ 1 164.9991 1.25
165.0118 C7H5N2OS+ 1 165.0117 0.48
165.0358 C7H7N3S+ 1 165.0355 1.58
166.0197 C7H6N2OS+ 1 166.0195 0.87
176.0276 C8H6N3S+ 1 176.0277 -0.48
186.0413 C8H4N5O+ 1 186.041 1.26
190.007 C8H4N3OS+ 1 190.007 0.48
191.0149 C8H5N3OS+ 1 191.0148 0.61
192.0226 C8H6N3OS+ 1 192.0226 0
204.0227 C9H6N3OS+ 1 204.0226 0.49
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
50.0151 796061.8 4
51.023 469250.3 2
52.0181 748300 4
52.0307 694233.7 4
53.0022 452250.3 2
53.026 586561.1 3
54.0339 808819.1 5
57.9872 1245339.6 7
58.9824 404532.9 2
59.9903 650046.9 4
63.0228 814382.3 5
64.018 1023708.6 6
64.0307 229605.4 1
65.026 993564.1 6
65.0386 787512.9 4
66.0464 1069838.1 6
67.0417 1349847 8
68.9793 1938370.2 12
69.0083 2503659.2 15
69.9872 5148370.5 32
70.9825 197452.7 1
70.995 394376.3 2
71.9665 184937 1
71.9903 401251.3 2
76.0182 2091129.9 13
77.026 19849590 123
78.0339 3853066.8 24
79.029 1158516.5 7
79.0417 12307535 76
80.0369 1034079.4 6
80.0495 1156352.5 7
81.9872 2700242.8 16
82.0288 552833.3 3
82.9824 1574770.1 9
83.9903 1667203.4 10
84.0028 445414.2 2
84.9854 179075.1 1
84.9981 956014 5
85.9821 661391.6 4
90.0339 4030470.5 25
91.0417 1565616.5 9
92.037 26307460 163
92.9794 911199.9 5
93.0449 2144543.2 13
93.9873 7360160 45
94.0527 1061411.6 6
94.9824 425089.2 2
94.9951 3245993.5 20
95.0366 2847522.8 17
95.9904 689858.5 4
96.0029 13383406 83
96.0444 2892139.8 18
96.9982 1573499.1 9
97.0108 1257065.4 7
97.0523 1236513.9 7
103.0291 3917324 24
103.0417 7314254.5 45
104.0369 54579088 340
105.0448 11670448 72
106.0289 242652.7 1
106.04 204253.3 1
106.0526 2605967.5 16
108.0028 473842.9 2
108.9982 28253348 176
109.9934 2261534 14
110.0059 3082553.2 19
110.0474 230577.3 1
111.0138 2924576.5 18
112.0215 881435.4 5
114.0009 443792.6 2
116.0369 1363824.5 8
117.0447 193951.7 1
118.04 491864.7 3
118.0526 1967628 12
119.0479 75951936 473
119.9904 1756831.6 10
120.032 1384045.2 8
120.0557 5103901 31
120.9982 29621530 184
122.006 26895868 167
123.0138 9047278 56
123.9853 1074473.6 6
124.0216 205394.7 1
127.9927 557016.9 3
130.0401 20558512 128
131.0479 104038256 648
132.0319 824370.9 5
132.0557 4170230 25
133.0635 5290115.5 32
134.035 205376.6 1
134.0474 1274944.5 7
134.0711 1116546.9 6
135.0011 4069745.2 25
136.0091 80203936 499
136.0266 4807130 29
136.9931 1436449.4 8
137.0169 6847156.5 42
138.0249 492426.5 3
146.0349 1080085.8 6
146.0712 1041229.6 6
147.0428 17734840 110
148.009 2118053.8 13
148.0509 221629.3 1
149.017 3400896.5 21
150.0246 1340482.8 8
152.9882 1291810.6 8
158.0351 11578306 72
159.0428 160327152 999
160.0507 4491916 27
162.0121 8651999 53
163.02 50749852 316
164.0039 1304654.4 8
164.0277 7572618 47
164.9993 410148.5 2
165.0118 656622.1 4
165.0358 951723.8 5
166.0197 994570.4 6
176.0276 226276.3 1
186.0413 220074.3 1
190.007 8621280 53
191.0149 49242564 306
192.0226 1909869.2 11
204.0227 1018539.8 6
//
