ACCESSION: MSBNK-Eawag-EQ366809
RECORD_TITLE: Mebendazole; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$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: splash10-0fb9-9100000000-de684f4cc4c02ad65e77
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
52.0183 C3H2N+ 1 52.0182 1.43
52.0308 C4H4+ 1 52.0308 0.93
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 0.93
54.0339 C3H4N+ 1 54.0338 1.56
55.0179 C3H3O+ 1 55.0178 0.52
55.029 C2H3N2+ 1 55.0291 -0.45
62.0152 C5H2+ 1 62.0151 0.94
63.023 C5H3+ 1 63.0229 0.85
64.0182 C4H2N+ 1 64.0182 0.85
64.0308 C5H4+ 1 64.0308 0.6
65.0022 C4HO+ 1 65.0022 0.45
65.026 C4H3N+ 1 65.026 0.61
65.0386 C5H5+ 1 65.0386 0.51
66.0101 C4H2O+ 1 66.01 0.51
67.0417 C4H5N+ 1 67.0417 0.74
67.0543 C5H7+ 1 67.0542 0.94
68.0257 C4H4O+ 1 68.0257 0.79
68.0495 C4H6N+ 1 68.0495 0.36
69.0084 C2HN2O+ 1 69.0083 0.59
74.0151 C6H2+ 1 74.0151 -0.29
75.0104 C5HN+ 1 75.0104 0.39
75.023 C6H3+ 1 75.0229 0.45
76.0182 C5H2N+ 1 76.0182 0.32
77.026 C5H3N+ 1 77.026 -0.01
77.0386 C6H5+ 1 77.0386 0.04
78.0339 C5H4N+ 1 78.0338 0.44
79.0417 C5H5N+ 1 79.0417 0.25
81.0336 C5H5O+ 1 81.0335 0.85
87.0229 C7H3+ 1 87.0229 0.04
88.0183 C6H2N+ 1 88.0182 1.76
89.0261 C6H3N+ 1 89.026 0.89
89.0386 C7H5+ 1 89.0386 0.71
90.034 C6H4N+ 1 90.0338 1.6
91.0418 C6H5N+ 1 91.0417 1.2
91.0543 C7H7+ 1 91.0542 0.7
94.0288 C5H4NO+ 1 94.0287 0.53
94.0414 C6H6O+ 1 94.0413 0.57
95.0492 C6H7O+ 1 95.0491 0.83
96.0445 C5H6NO+ 1 96.0444 0.73
102.0338 C7H4N+ 1 102.0338 -0.35
102.0465 C8H6+ 1 102.0464 1.06
103.0292 C6H3N2+ 1 103.0291 1.12
104.037 C6H4N2+ 1 104.0369 0.58
105.0448 C6H5N2+ 1 105.0447 1
113.0386 C9H5+ 1 113.0386 0.56
114.034 C8H4N+ 1 114.0338 1.09
115.0543 C9H7+ 1 115.0542 0.99
116.037 C7H4N2+ 1 116.0369 0.61
120.0318 C6H4N2O+ 1 120.0318 0.13
121.0399 C6H5N2O+ 1 121.0396 1.74
125.0388 C10H5+ 1 125.0386 2.11
126.0465 C10H6+ 1 126.0464 0.7
127.0543 C10H7+ 1 127.0542 0.58
128.0621 C10H8+ 1 128.0621 0.46
129.0448 C8H5N2+ 1 129.0447 0.27
130.0402 C7H4N3+ 1 130.04 1.43
131.048 C7H5N3+ 1 131.0478 1.54
136.0269 C6H4N2O2+ 1 136.0267 1.04
137.0387 C11H5+ 1 137.0386 0.61
138.0467 C11H6+ 1 138.0464 1.87
139.0544 C11H7+ 1 139.0542 1.17
140.0496 C10H6N+ 1 140.0495 0.67
145.0649 C10H9O+ 1 145.0648 0.4
150.0465 C12H6+ 1 150.0464 0.72
153.0574 C11H7N+ 1 153.0573 0.45
155.0606 C10H7N2+ 1 155.0604 1.2
158.0348 C8H4N3O+ 1 158.0349 -0.62
164.0497 C12H6N+ 1 164.0495 1.31
166.0655 C12H8N+ 1 166.0651 2.01
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
50.0152 48041676 850
51.023 56450240 999
52.0183 4405172 77
52.0308 958536.1 16
53.0023 833796 14
53.0261 687632.8125 12
53.0386 11228890 198
53.9975 564349.4 9
54.0339 951397.2 16
55.0179 1282323.1 22
55.029 142378.3 2
61.0074 652992.875 11
62.0152 3088513 54
63.023 9807419 173
64.0182 5072913 89
64.0308 1189048.4 21
65.0022 4211418.5 74
65.026 1360576.9 24
65.0386 1712696.5 30
66.0101 878203.6 15
67.0417 2095369.8 37
67.0543 181111 3
68.0257 195376.9 3
68.0495 128997.2 2
69.0084 3983349 70
74.0151 655561.4 11
75.0104 1969135.4 34
75.023 1576086.4 27
76.0182 30148212 533
77.026 37430776 662
77.0386 30168728 533
78.0339 18100308 320
79.0417 976309.8 17
81.0336 1583056.4 28
87.0229 761494.2 13
88.0183 681191.6 12
89.0261 674414.7 11
89.0386 2661335.2 47
90.034 2219630.5 39
91.0418 723264.6 12
91.0543 504235 8
94.0288 334105.9 5
94.0414 502561.8 8
95.0492 29215150 517
96.0445 1733192.8 30
102.0338 166225.3 2
102.0465 398862.5 7
103.0292 3947934.8 69
104.037 7448142.5 131
105.0448 32491936 575
113.0386 2764699.8 48
114.034 549878.3 9
115.0543 2324351 41
116.037 391709.8 6
120.0318 100122.6 1
121.0399 867390.8 15
125.0388 167946.3 2
126.0465 1432721.8 25
127.0543 534744.1 9
128.0621 879419.6 15
129.0448 455356.5 8
130.0402 2379693.5 42
131.048 1021519.1 18
136.0269 919136.4 16
137.0387 453211 8
138.0467 179878.3 3
139.0544 4159183.5 73
140.0496 2763859 48
145.0649 165956.1 2
150.0465 437369.1 7
153.0574 456792 8
155.0606 715291.6 12
158.0348 103826.1 1
164.0497 990394.3 17
166.0655 199847.8 3
//
