ACCESSION: MSBNK-Eawag-EQ366856
RECORD_TITLE: Mebendazole; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 262.0621
MS$FOCUSED_ION: PRECURSOR_M/Z 294.0884
MS$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: splash10-0a4i-0910000000-b02640332388531fd0fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.85
64.0067 C3N2- 1 64.0067 0.21
65.0146 C3HN2- 1 65.0145 1.51
65.9987 C3NO- 1 65.9985 1.86
68.0017 C2N2O- 1 68.0016 1.45
68.0142 C3H2NO- 1 68.0142 0.19
78.0225 C4H2N2- 1 78.0223 1.84
87.0114 C6HN- 1 87.0114 0.03
89.0146 C5HN2- 1 89.0145 0.77
90.0225 C5H2N2- 1 90.0223 1.59
91.0065 C5HNO- 1 91.0064 1.95
92.0255 C4H2N3- 1 92.0254 1.41
93.0095 C4HN2O- 1 93.0094 0.26
95.0252 C4H3N2O- 1 95.0251 1.62
101.0146 C6HN2- 1 101.0145 0.88
102.0224 C6H2N2- 1 102.0223 0.82
103.0066 C6HNO- 1 103.0064 2.5
103.0178 C5HN3- 1 103.0176 1.98
105.0332 C5H3N3- 1 105.0332 0.04
106.0174 C5H2N2O- 1 106.0173 1.31
108.0206 C4H2N3O- 1 108.0203 2.17
113.0149 C7HN2- 1 113.0145 3.08
114.0226 C7H2N2- 1 114.0223 1.87
115.0304 C7H3N2- 1 115.0302 1.9
116.0257 C6H2N3- 1 116.0254 2.15
117.0096 C6HN2O- 1 117.0094 1.14
118.0174 C6H2N2O- 1 118.0173 1.51
120.0093 C6H2NO2- 1 120.0091 1.9
129.0335 C7H3N3- 1 129.0332 1.82
130.0174 C7H2N2O- 1 130.0173 1.22
132.0205 C6H2N3O- 1 132.0203 1.32
133.0284 C6H3N3O- 1 133.0282 1.58
134.0124 C6H2N2O2- 1 134.0122 1.97
136.0154 C5H2N3O2- 1 136.0152 1.4
144.0207 C7H2N3O- 1 144.0203 2.53
145.0284 C7H3N3O- 1 145.0282 1.72
147.0203 C7H3N2O2- 1 147.02 2.24
149.0233 C6H3N3O2- 1 149.0231 1.38
156.0207 C8H2N3O- 1 156.0203 2.66
157.0284 C8H3N3O- 1 157.0282 1.78
158.0362 C8H4N3O- 1 158.036 1.55
160.0155 C7H2N3O2- 1 160.0152 1.75
161.0233 C7H3N3O2- 1 161.0231 1.15
173.0233 C8H3N3O2- 1 173.0231 1.24
186.0314 C9H4N3O2- 2 186.0309 2.8
188.0103 C8H2N3O3- 1 188.0102 0.51
191.0617 C13H7N2- 1 191.0615 1.3
192.0455 C13H6NO- 1 192.0455 0.22
194.0617 C13H8NO- 1 194.0611 2.85
205.0649 C13H7N3- 2 205.0645 1.87
206.0488 C13H6N2O- 1 206.0486 1.01
216.0568 C14H6N3- 1 216.0567 0.23
217.0415 C14H5N2O- 1 217.0407 3.43
219.0567 C14H7N2O- 1 219.0564 1.39
232.0517 C14H6N3O- 1 232.0516 0.45
233.0598 C14H7N3O- 2 233.0595 1.5
234.0432 C14H6N2O2- 1 234.0435 -1.01
235.0515 C14H7N2O2- 1 235.0513 0.93
244.0518 C15H6N3O- 1 244.0516 0.67
245.0601 C15H7N3O- 1 245.0595 2.57
260.0469 C15H6N3O2- 1 260.0466 1.35
261.0544 C15H7N3O2- 1 261.0544 0.13
262.0626 C15H8N3O2- 1 262.0622 1.49
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
50.0035 8643 1
64.0067 10917 2
65.0146 130364.3 25
65.9987 143660.5 27
68.0017 29562.7 5
68.0142 6389.7 1
78.0225 5311.9 1
87.0114 43978 8
89.0146 49321.8 9
90.0225 111263 21
91.0065 40267.5 7
92.0255 113298.2 21
93.0095 37592.5 7
95.0252 204890.8 39
101.0146 7171.4 1
102.0224 88817.2 17
103.0066 6625.3 1
103.0178 6615.2 1
105.0332 65390 12
106.0174 759405.4 145
108.0206 5694 1
113.0149 7905.8 1
114.0226 77643 14
115.0304 257235.6 49
116.0257 7321.7 1
117.0096 8694.9 1
118.0174 26920.3 5
120.0093 52255.8 10
129.0335 1728029.5 332
130.0174 43368.2 8
132.0205 94885.6 18
133.0284 2082007.6 400
134.0124 54052.3 10
136.0154 75387.6 14
144.0207 11455.1 2
145.0284 81000.3 15
147.0203 104139.1 20
149.0233 316911.4 60
156.0207 207584.2 39
157.0284 5198183.5 999
158.0362 64867.3 12
160.0155 1149611.1 220
161.0233 8759.4 1
173.0233 432911.7 83
186.0314 8346.9 1
188.0103 26870.4 5
191.0617 29359 5
192.0455 26237.6 5
194.0617 6316.1 1
205.0649 25286.5 4
206.0488 51653.6 9
216.0568 7889 1
217.0415 19012.5 3
219.0567 110700 21
232.0517 29353.7 5
233.0598 62994.4 12
234.0432 7762.4 1
235.0515 32214 6
244.0518 5298.8 1
245.0601 8106.6 1
260.0469 179226.6 34
261.0544 6334.9 1
262.0626 1510535 290
//
