ACCESSION: MSBNK-Eawag-EQ366857
RECORD_TITLE: Mebendazole; LC-ESI-QFT; MS2; CE: 120; 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$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: splash10-0ar0-0900000000-d45befbb5c042b2c6300
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.85
63.0115 C4HN- 1 63.0114 1.62
64.0068 C3N2- 1 64.0067 0.99
64.0193 C4H2N- 1 64.0193 0.9
65.0146 C3HN2- 1 65.0145 1.05
65.9987 C3NO- 1 65.9985 2.16
68.0018 C2N2O- 1 68.0016 2.04
74.0038 C5N- 1 74.0036 2.4
87.0115 C6HN- 1 87.0114 0.37
88.0068 C5N2- 1 88.0067 1.29
88.0194 C6H2N- 1 88.0193 0.99
89.0146 C5HN2- 1 89.0145 1.11
90.0225 C5H2N2- 1 90.0223 1.93
91.0066 C5HNO- 1 91.0064 2.17
92.0255 C4H2N3- 1 92.0254 1.41
93.0095 C4HN2O- 1 93.0094 0.26
95.0252 C4H3N2O- 1 95.0251 1.3
101.0146 C6HN2- 1 101.0145 0.68
102.0225 C6H2N2- 1 102.0223 1.21
103.0062 C6HNO- 1 103.0064 -1.87
103.0176 C5HN3- 1 103.0176 0.33
105.0332 C5H3N3- 1 105.0332 -0.05
106.0174 C5H2N2O- 1 106.0173 1.4
108.0206 C4H2N3O- 1 108.0203 1.99
113.0147 C7HN2- 1 113.0145 1.76
114.0225 C7H2N2- 1 114.0223 1.26
115.0304 C7H3N2- 1 115.0302 1.81
117.009 C6HN2O- 1 117.0094 -4.07
120.0092 C6H2NO2- 1 120.0091 0.73
129.0335 C7H3N3- 1 129.0332 1.74
130.0173 C7H2N2O- 1 130.0173 0.14
132.0205 C6H2N3O- 1 132.0203 0.87
133.0283 C6H3N3O- 1 133.0282 1.43
134.0123 C6H2N2O2- 1 134.0122 0.7
136.0155 C5H2N3O2- 1 136.0152 1.99
144.0204 C7H2N3O- 1 144.0203 0.52
145.0284 C7H3N3O- 1 145.0282 1.93
147.0202 C7H3N2O2- 1 147.02 1.29
149.0232 C6H3N3O2- 1 149.0231 0.91
156.0206 C8H2N3O- 1 156.0203 1.95
157.0284 C8H3N3O- 1 157.0282 1.4
158.036 C8H4N3O- 1 158.036 0.28
160.0155 C7H2N3O2- 1 160.0152 1.56
173.0233 C8H3N3O2- 1 173.0231 1.07
186.0311 C9H4N3O2- 1 186.0309 1.18
188.0104 C8H2N3O3- 1 188.0102 1.52
192.0461 C13H6NO- 1 192.0455 3.03
206.0489 C13H6N2O- 1 206.0486 1.64
232.052 C14H6N3O- 2 232.0516 1.61
260.0473 C15H6N3O2- 1 260.0466 2.88
262.0626 C15H8N3O2- 1 262.0622 1.37
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
50.0036 24181.6 12
63.0115 7343 3
64.0068 8666 4
64.0193 65284.7 33
65.0146 60539.7 31
65.9987 60619 31
68.0018 8077.2 4
74.0038 28956.6 14
87.0115 109081.4 56
88.0068 25237.4 13
88.0194 52605.4 27
89.0146 28573.4 14
90.0225 53887.4 27
91.0066 8575.9 4
92.0255 20255.1 10
93.0095 21390.1 11
95.0252 68311.4 35
101.0146 19913.6 10
102.0225 165299.2 85
103.0062 5588 2
103.0176 33990.7 17
105.0332 20227.7 10
106.0174 209059.6 107
108.0206 5177 2
113.0147 73295 37
114.0225 54410.5 28
115.0304 1081769.2 558
117.009 4087.8 2
120.0092 5969.8 3
129.0335 1935338.8 999
130.0173 31702.9 16
132.0205 32091.4 16
133.0283 715556.1 369
134.0123 8122.7 4
136.0155 41448.7 21
144.0204 5711.6 2
145.0284 39115.9 20
147.0202 26011.2 13
149.0232 118587.7 61
156.0206 235891.2 121
157.0284 1529493.9 789
158.036 21648.8 11
160.0155 309949.8 159
173.0233 146277.6 75
186.0311 5043.6 2
188.0104 8187.3 4
192.0461 6294.7 3
206.0489 6227.1 3
232.052 9264.3 4
260.0473 10535.6 5
262.0626 7350.5 3
//