ACCESSION: MSBNK-Eawag-EQ366808
RECORD_TITLE: Mebendazole; 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 3668
CH$NAME: Mebendazole
CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13N3O3
CH$EXACT_MASS: 295.09569
CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
CH$LINK: CAS
31431-39-7
CH$LINK: CHEBI
6704
CH$LINK: PUBCHEM
CID:4030
CH$LINK: INCHIKEY
OPXLLQIJSORQAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3890
CH$LINK: COMPTOX
DTXSID4040682
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1024
MS$FOCUSED_ION: PRECURSOR_M/Z 296.103
MS$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: splash10-0kdj-9400000000-0da6641d46ddb59397f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.77
51.023 C4H3+ 1 51.0229 1.44
52.0182 C3H2N+ 1 52.0182 1.05
52.0308 C4H4+ 1 52.0308 1.12
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 0.18
54.0339 C3H4N+ 1 54.0338 1.56
55.0179 C3H3O+ 1 55.0178 0.89
55.0291 C2H3N2+ 1 55.0291 0.64
62.0151 C5H2+ 1 62.0151 0.3
63.023 C5H3+ 1 63.0229 0.85
64.0182 C4H2N+ 1 64.0182 0.54
64.0308 C5H4+ 1 64.0308 1.38
65.0022 C4HO+ 1 65.0022 0.6
65.026 C4H3N+ 1 65.026 -0.01
65.0387 C5H5+ 1 65.0386 1.28
66.0101 C4H2O+ 1 66.01 0.97
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 0.44
67.0543 C5H7+ 1 67.0542 1.39
68.0257 C4H4O+ 1 68.0257 0.94
68.0495 C4H6N+ 1 68.0495 0.51
68.9972 C3HO2+ 1 68.9971 1.51
69.0084 C2HN2O+ 1 69.0083 0.45
74.0151 C6H2+ 1 74.0151 -0.16
75.0104 C5HN+ 1 75.0104 0.13
75.023 C6H3+ 1 75.0229 0.85
76.0182 C5H2N+ 1 76.0182 0.32
77.026 C5H3N+ 1 77.026 0.25
77.0386 C6H5+ 1 77.0386 0.04
78.0339 C5H4N+ 1 78.0338 0.44
79.0417 C5H5N+ 1 79.0417 0.75
80.037 C4H4N2+ 1 80.0369 0.76
81.0336 C5H5O+ 1 81.0335 1.1
87.023 C7H3+ 1 87.0229 0.61
88.0182 C6H2N+ 1 88.0182 0.85
89.0261 C6H3N+ 1 89.026 1.57
89.0387 C7H5+ 1 89.0386 0.94
90.034 C6H4N+ 1 90.0338 1.83
91.0418 C6H5N+ 1 91.0417 1.2
91.0542 C7H7+ 1 91.0542 -0.07
92.0496 C6H6N+ 1 92.0495 0.92
93.0696 C7H9+ 1 93.0699 -2.44
94.0289 C5H4NO+ 1 94.0287 1.7
94.0415 C6H6O+ 1 94.0413 1.53
95.0492 C6H7O+ 1 95.0491 0.83
96.0445 C5H6NO+ 1 96.0444 0.73
102.0338 C7H4N+ 1 102.0338 -0.25
102.0468 C8H6+ 1 102.0464 3.41
103.0292 C6H3N2+ 1 103.0291 0.83
103.0417 C7H5N+ 1 103.0417 0.48
104.037 C6H4N2+ 1 104.0369 0.68
105.0448 C6H5N2+ 1 105.0447 1
109.065 C7H9O+ 1 109.0648 1.73
113.0386 C9H5+ 1 113.0386 0.56
114.0339 C8H4N+ 1 114.0338 0.48
115.0543 C9H7+ 1 115.0542 1.07
116.037 C7H4N2+ 1 116.0369 0.95
116.0495 C8H6N+ 1 116.0495 0.47
117.045 C7H5N2+ 1 117.0447 2.52
118.0528 C7H6N2+ 1 118.0525 2.21
119.0604 C7H7N2+ 1 119.0604 0.13
120.0321 C6H4N2O+ 1 120.0318 2.21
121.0398 C6H5N2O+ 1 121.0396 1.33
122.0476 C6H6N2O+ 1 122.0475 0.87
125.0387 C10H5+ 1 125.0386 0.67
126.0465 C10H6+ 1 126.0464 1.1
127.0543 C10H7+ 1 127.0542 0.97
128.0493 C9H6N+ 1 128.0495 -1.06
128.0622 C10H8+ 1 128.0621 1.31
129.0447 C8H5N2+ 1 129.0447 0.04
130.0402 C7H4N3+ 1 130.04 1.43
131.0241 C7H3N2O+ 1 131.024 1
131.048 C7H5N3+ 1 131.0478 1.31
132.0557 C7H6N3+ 1 132.0556 0.65
135.0553 C7H7N2O+ 1 135.0553 0.01
136.0269 C6H4N2O2+ 1 136.0267 1.26
137.0385 C11H5+ 1 137.0386 -0.49
138.0464 C11H6+ 1 138.0464 -0.01
139.0544 C11H7+ 1 139.0542 0.96
140.0496 C10H6N+ 1 140.0495 0.89
145.0511 C7H5N4+ 1 145.0509 1.43
145.0649 C10H9O+ 1 145.0648 0.4
146.0602 C9H8NO+ 1 146.06 1.02
150.0465 C12H6+ 1 150.0464 0.92
150.0662 C7H8N3O+ 1 150.0662 -0.06
151.0544 C12H7+ 1 151.0542 1.35
153.0573 C11H7N+ 1 153.0573 0.13
154.0651 C11H8N+ 1 154.0651 0.09
155.0606 C10H7N2+ 1 155.0604 1.13
158.035 C8H4N3O+ 1 158.0349 0.71
159.0429 C8H5N3O+ 1 159.0427 1.11
164.0496 C12H6N+ 1 164.0495 1
165.0447 C11H5N2+ 1 165.0447 -0.39
165.0573 C12H7N+ 1 165.0573 -0.06
166.0653 C12H8N+ 1 166.0651 1.17
167.0732 C12H9N+ 1 167.073 1.55
169.0649 C12H9O+ 1 169.0648 0.88
174.0298 C8H4N3O2+ 1 174.0298 0.21
177.0574 C13H7N+ 1 177.0573 0.56
179.0605 C12H7N2+ 1 179.0604 0.59
181.0759 C12H9N2+ 1 181.076 -0.74
191.0327 C8H5N3O3+ 1 191.0325 1.09
191.0603 C13H7N2+ 1 191.0604 -0.5
192.0682 C13H8N2+ 1 192.0682 0
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
50.0152 34929944 449
51.023 29372696 377
52.0182 2072194.1 26
52.0308 483279 6
53.0386 26027664 334
53.9975 372617.3 4
54.0339 220291 2
55.0179 1856211.8 23
55.0291 196105.4 2
62.0151 1556412.9 20
63.023 4841532 62
64.0182 2739856.5 35
64.0308 1402288.6 18
65.0022 2313973 29
65.026 960238.4 12
65.0387 1036167.9 13
66.0101 450386.5 5
66.0464 370197.9 4
67.0417 2527533.8 32
67.0543 368474.2 4
68.0257 112192.2 1
68.0495 349647.7 4
68.9972 134725.2 1
69.0084 1697696.5 21
74.0151 114896.6 1
75.0104 655817.4 8
75.023 984571.1 12
76.0182 18181784 233
77.026 47783996 614
77.0386 64314064 827
78.0339 14605291 187
79.0417 2236935 28
80.037 458126.4 5
81.0336 2865597.5 36
87.023 121275.8 1
88.0182 575048.8 7
89.0261 1000012.2 12
89.0387 1687484.8 21
90.034 2188360 28
91.0418 1322160.8 17
91.0542 588432.6 7
92.0496 170611.1 2
93.0696 135328.1 1
94.0289 552911.6 7
94.0415 1344094.9 17
95.0492 73410848 944
96.0445 1735707.8 22
102.0338 490278.4 6
102.0468 98953.9 1
103.0292 8781582 112
103.0417 560077.6 7
104.037 24647944 317
105.0448 77656320 999
109.065 342116.5 4
113.0386 1673749.5 21
114.0339 123663.9 1
115.0543 3860658.2 49
116.037 1281439.1 16
116.0495 144795.9 1
117.045 169273.6 2
118.0528 171128.5 2
119.0604 177039.4 2
120.0321 203393.7 2
121.0398 2154213 27
122.0476 198879.5 2
125.0387 381556.3 4
126.0465 513784 6
127.0543 1257318.6 16
128.0493 377251 4
128.0622 1181535.4 15
129.0447 396576.4 5
130.0402 9941144 127
131.0241 1205788.1 15
131.048 7624621.5 98
132.0557 601236.1 7
135.0553 164500.9 2
136.0269 1990498.5 25
137.0385 115248.4 1
138.0464 169640.6 2
139.0544 6060777 77
140.0496 5603292.5 72
145.0511 199777.5 2
145.0649 597409.7 7
146.0602 174791 2
150.0465 621244 7
150.0662 197064.8 2
151.0544 106209.1 1
153.0573 1017044.8 13
154.0651 574449.1 7
155.0606 2126523.8 27
158.035 371142.5 4
159.0429 1729510.9 22
164.0496 1561664.9 20
165.0447 210778.8 2
165.0573 134138.8 1
166.0653 1409730.6 18
167.0732 821573.9 10
169.0649 153272.9 1
174.0298 83250.4 1
177.0574 210912.8 2
179.0605 162225.7 2
181.0759 113204.2 1
191.0327 880603.4 11
191.0603 351633.7 4
192.0682 176881.8 2
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