ACCESSION: MSBNK-Eawag-EQ366807
RECORD_TITLE: Mebendazole; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$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: splash10-0pdj-9700000000-6972ef1fcc434212d2d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.57
51.023 C4H3+ 1 51.0229 1.24
52.0182 C3H2N+ 1 52.0182 1.24
52.0308 C4H4+ 1 52.0308 0.74
53.0386 C4H5+ 1 53.0386 1.38
55.0179 C3H3O+ 1 55.0178 0.89
63.0229 C5H3+ 1 63.0229 0.21
64.0182 C4H2N+ 1 64.0182 1.01
64.0308 C5H4+ 1 64.0308 0.44
65.0023 C4HO+ 1 65.0022 0.91
65.0261 C4H3N+ 1 65.026 1.07
65.0386 C5H5+ 1 65.0386 -0.1
66.0101 C4H2O+ 1 66.01 1.88
66.0464 C5H6+ 1 66.0464 -0.18
67.0417 C4H5N+ 1 67.0417 0.29
67.0543 C5H7+ 1 67.0542 0.65
68.0495 C4H6N+ 1 68.0495 0.06
68.9972 C3HO2+ 1 68.9971 0.93
69.0084 C2HN2O+ 1 69.0083 0.3
75.0229 C6H3+ 1 75.0229 -0.49
76.0182 C5H2N+ 1 76.0182 0.19
77.026 C5H3N+ 1 77.026 0.12
77.0386 C6H5+ 1 77.0386 -0.09
78.0339 C5H4N+ 1 78.0338 0.44
79.0417 C5H5N+ 1 79.0417 0.5
80.0369 C4H4N2+ 1 80.0369 -0.24
81.0335 C5H5O+ 1 81.0335 0.6
89.0262 C6H3N+ 1 89.026 2.02
90.0339 C6H4N+ 1 90.0338 0.49
91.0417 C6H5N+ 1 91.0417 0.87
91.0543 C7H7+ 1 91.0542 0.59
92.0494 C6H6N+ 1 92.0495 -0.6
94.0289 C5H4NO+ 1 94.0287 1.91
94.0414 C6H6O+ 1 94.0413 0.57
95.0492 C6H7O+ 1 95.0491 0.83
96.0445 C5H6NO+ 1 96.0444 0.83
102.0339 C7H4N+ 1 102.0338 0.24
103.0292 C6H3N2+ 1 103.0291 1.02
103.0417 C7H5N+ 1 103.0417 0.87
104.037 C6H4N2+ 1 104.0369 0.87
105.0336 C7H5O+ 1 105.0335 1.23
105.0448 C6H5N2+ 1 105.0447 0.91
106.0289 C6H4NO+ 1 106.0287 1.7
109.0649 C7H9O+ 1 109.0648 0.81
113.0386 C9H5+ 1 113.0386 0.12
115.0293 C7H3N2+ 1 115.0291 1.53
115.0544 C9H7+ 1 115.0542 1.16
116.0371 C7H4N2+ 1 116.0369 1.56
116.0495 C8H6N+ 1 116.0495 0.47
118.0527 C7H6N2+ 1 118.0525 1.1
119.0604 C7H7N2+ 1 119.0604 0.46
120.0319 C6H4N2O+ 1 120.0318 0.88
121.0397 C6H5N2O+ 1 121.0396 0.67
122.0475 C6H6N2O+ 1 122.0475 0.54
127.0545 C10H7+ 1 127.0542 1.99
128.0495 C9H6N+ 1 128.0495 0.27
128.0622 C10H8+ 1 128.0621 1.16
130.0401 C7H4N3+ 1 130.04 1.28
131.0242 C7H3N2O+ 1 131.024 1.38
131.0479 C7H5N3+ 1 131.0478 1
132.0558 C7H6N3+ 1 132.0556 1.03
136.0269 C6H4N2O2+ 1 136.0267 1.26
139.0543 C11H7+ 1 139.0542 0.82
140.0496 C10H6N+ 1 140.0495 0.75
141.0701 C11H9+ 1 141.0699 1.87
145.0511 C7H5N4+ 1 145.0509 1.71
145.0647 C10H9O+ 1 145.0648 -0.7
146.0714 C8H8N3+ 1 146.0713 0.66
148.0506 C7H6N3O+ 1 148.0505 0.48
150.0664 C7H8N3O+ 1 150.0662 1.34
152.0623 C12H8+ 1 152.0621 1.37
153.0574 C11H7N+ 1 153.0573 0.32
154.0653 C11H8N+ 1 154.0651 1.07
155.0605 C10H7N2+ 1 155.0604 0.55
156.0808 C11H10N+ 1 156.0808 0.35
158.0353 C8H4N3O+ 1 158.0349 2.48
159.0429 C8H5N3O+ 1 159.0427 1.05
160.0509 C8H6N3O+ 1 160.0505 2.01
160.0619 C7H6N5+ 1 160.0618 0.55
164.0497 C12H6N+ 1 164.0495 1.12
165.0448 C11H5N2+ 1 165.0447 0.7
165.0574 C12H7N+ 1 165.0573 0.6
166.0653 C12H8N+ 1 166.0651 1.17
167.0731 C12H9N+ 1 167.073 0.95
169.065 C12H9O+ 1 169.0648 1.29
174.0299 C8H4N3O2+ 1 174.0298 0.73
177.0573 C13H7N+ 1 177.0573 0
179.0606 C12H7N2+ 1 179.0604 1.31
181.0761 C12H9N2+ 1 181.076 0.42
182.0602 C12H8NO+ 1 182.06 0.88
186.0296 C9H4N3O2+ 1 186.0298 -0.98
186.0414 C8H4N5O+ 1 186.041 1.74
191.0327 C8H5N3O3+ 1 191.0325 0.77
191.0603 C13H7N2+ 1 191.0604 -0.34
192.0683 C13H8N2+ 1 192.0682 0.57
193.0759 C13H9N2+ 1 193.076 -0.7
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
50.0152 14790320 111
51.023 11495511 86
52.0182 461797.9 3
52.0308 153247.1 1
53.0386 44392388 333
55.0179 3400679.5 25
63.0229 1068820.4 8
64.0182 919068.4 6
64.0308 217078.2 1
65.0023 1026307.7 7
65.0261 234191.3 1
65.0386 226412.7 1
66.0101 145785.4 1
66.0464 197717.6 1
67.0417 727596.4 5
67.0543 444760.8 3
68.0495 135244.5 1
68.9972 440958.3 3
69.0084 205727.8 1
75.0229 411859.5 3
76.0182 4616487.5 34
77.026 19169928 144
77.0386 95932224 721
78.0339 4452394.5 33
79.0417 2571617.2 19
80.0369 763023.9 5
81.0335 5463212.5 41
89.0262 373129.7 2
90.0339 866226.8 6
91.0417 752199.8 5
91.0543 399161.5 3
92.0494 171064.3 1
94.0289 212906.5 1
94.0414 2315775.2 17
95.0492 132844720 999
96.0445 529138.1 3
102.0339 181409.3 1
103.0292 7385885.5 55
103.0417 1444014.6 10
104.037 30989188 233
105.0336 23210476 174
105.0448 116989464 879
106.0289 188499.4 1
109.0649 582016.8 4
113.0386 405922.2 3
115.0293 421379.6 3
115.0544 2699421 20
116.0371 1360640.4 10
116.0495 203642.7 1
118.0527 480366.1 3
119.0604 402199.8 3
120.0319 545335.9 4
121.0397 1895017.1 14
122.0475 152220.6 1
127.0545 684049.5 5
128.0495 233940.2 1
128.0622 627734.9 4
130.0401 27309032 205
131.0242 5141717.5 38
131.0479 23337948 175
132.0558 2992214.5 22
136.0269 1654490.2 12
139.0543 6061767 45
140.0496 5923117.5 44
141.0701 487601.8 3
145.0511 190758 1
145.0647 743004.3 5
146.0714 201847.2 1
148.0506 519375.9 3
150.0664 2194655.8 16
152.0623 206470.9 1
153.0574 632045.2 4
154.0653 1477935.2 11
155.0605 1513954.4 11
156.0808 686225.8 5
158.0353 499761.9 3
159.0429 12935987 97
160.0509 871063.9 6
160.0619 191442.1 1
164.0497 1857154.6 13
165.0448 165016.9 1
165.0574 162015.1 1
166.0653 5442697 40
167.0731 2156887.2 16
169.065 430886.8 3
174.0299 602980.9 4
177.0573 499280.9 3
179.0606 679478.9 5
181.0761 1807286 13
182.0602 170558.1 1
186.0296 167117.8 1
186.0414 1904652.1 14
191.0327 4299466.5 32
191.0603 859495.7 6
192.0683 746888.1 5
193.0759 141337.3 1
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