ACCESSION: MSBNK-Eawag-EQ365909
RECORD_TITLE: Flubendazole; 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 3659
CH$NAME: Flubendazole
CH$NAME: Methyl N-[6-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12FN3O3
CH$EXACT_MASS: 313.08627
CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F
CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)
CH$LINK: CAS
31430-15-6
CH$LINK: CHEBI
77095
CH$LINK: PUBCHEM
CID:35802
CH$LINK: INCHIKEY
CPEUVMUXAHMANV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
32932
CH$LINK: COMPTOX
DTXSID8023058
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 314.093
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0935
MS$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: splash10-004i-9100000000-fea2d4c7c1e24281e607
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 0.85
52.0182 C3H2N+ 1 52.0182 1.05
52.0308 C4H4+ 1 52.0308 1.32
53.0022 C3HO+ 1 53.0022 0.92
53.026 C3H3N+ 1 53.026 -0.39
54.0339 C3H4N+ 1 54.0338 1.38
55.0179 C3H3O+ 1 55.0178 0.52
57.0136 C3H2F+ 1 57.0135 1.15
61.0072 C5H+ 2 61.0073 -0.6
62.0151 C5H2+ 2 62.0151 0.62
63.023 C5H3+ 2 63.0229 0.69
64.0182 C4H2N+ 1 64.0182 0.85
64.0308 C5H4+ 2 64.0308 0.76
65.0023 C4HO+ 1 65.0022 0.91
65.026 C4H3N+ 1 65.026 -0.32
65.0386 C5H5+ 2 65.0386 0.67
66.01 C4H2O+ 1 66.01 -1
67.0417 C4H5N+ 1 67.0417 0.44
68.0495 C4H6N+ 1 68.0495 1.09
69.0084 C2HN2O+ 1 69.0083 0.59
69.0135 C4H2F+ 1 69.0135 0.37
71.0292 C4H4F+ 1 71.0292 0.5
73.0071 CFN3+ 2 73.0071 0.05
74.0151 C6H2+ 2 74.0151 0.39
75.0229 C6H3+ 2 75.0229 -0.09
76.0181 C5H2N+ 1 76.0182 -0.47
77.026 C5H3N+ 1 77.026 -0.4
78.0338 C5H4N+ 1 78.0338 0.19
79.0179 C5H3O+ 2 79.0178 1.25
79.0416 C5H5N+ 1 79.0417 -0.26
81.0135 C5H2F+ 1 81.0135 -0.06
83.0292 C5H4F+ 1 83.0292 0.18
87.023 C7H3+ 2 87.0229 1.19
88.0183 C6H2N+ 1 88.0182 0.96
89.0023 C6HO+ 2 89.0022 0.89
89.0261 C6H3N+ 1 89.026 1.12
89.0385 C7H5+ 2 89.0386 -0.86
90.0339 C6H4N+ 1 90.0338 1.27
91.0416 C6H5N+ 1 91.0417 -0.23
94.0214 C6H3F+ 1 94.0213 1.17
94.0288 C5H4NO+ 1 94.0287 0.85
95.0292 C6H4F+ 1 95.0292 0.69
95.0366 C5H5NO+ 1 95.0366 0.05
96.0445 C5H6NO+ 1 96.0444 1.14
103.0291 C6H3N2+ 1 103.0291 0.44
104.0369 C6H4N2+ 1 104.0369 0.29
105.0448 C6H5N2+ 1 105.0447 0.72
107.0292 C7H4F+ 1 107.0292 0.42
113.0398 C6H6FO+ 1 113.0397 0.45
120.0369 C8H5F+ 1 120.037 -0.33
121.04 C6H5N2O+ 1 121.0396 2.82
123.0354 C6H4FN2+ 1 123.0353 0.63
125.0387 C10H5+ 2 125.0386 0.99
130.0402 C7H4N3+ 1 130.04 1.66
131.0292 C9H4F+ 1 131.0292 0.35
131.0479 C7H5N3+ 1 131.0478 0.77
133.0448 C9H6F+ 1 133.0448 0.34
136.0269 C6H4N2O2+ 1 136.0267 1.33
137.0387 C11H5+ 2 137.0386 1.12
139.0541 C11H7+ 2 139.0542 -0.7
144.037 C10H5F+ 1 144.037 0.28
146.0527 C10H7F+ 1 146.0526 0.48
155.0291 C11H4F+ 1 155.0292 -0.42
157.045 C11H6F+ 1 157.0448 0.92
158.0404 C10H5FN+ 1 158.0401 1.94
164.0497 C12H6N+ 1 164.0495 1.12
168.0371 C12H5F+ 1 168.037 0.77
182.0403 C12H5FN+ 1 182.0401 1.63
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
50.0152 6005396 29
51.023 1822073.9 9
52.0182 3177163.2 15
52.0308 296741.8 1
53.0022 3452133 17
53.026 392970.7 1
54.0339 504156.4 2
55.0179 464382.1 2
57.0136 1285881.1 6
61.0072 1349951.6 6
62.0151 2888706.8 14
63.023 8241395 40
64.0182 4584189.5 22
64.0308 1091217.4 5
65.0023 980114.3 4
65.026 1285554.9 6
65.0386 1688289.4 8
66.01 286787.6 1
67.0417 1901396.1 9
68.0495 377255.5 1
69.0084 3694256.2 18
69.0135 9232803 45
71.0292 2102152.5 10
73.0071 451202.8 2
74.0151 106848632 529
75.0229 201448656 999
76.0181 23292314 115
77.026 31394520 155
78.0338 15705867 77
79.0179 731385.8 3
79.0416 682507.9 3
81.0135 609900.1 3
83.0292 1620109.8 8
87.023 479750.4 2
88.0183 702505 3
89.0023 1210364.6 6
89.0261 517307.5 2
89.0385 309478.5 1
90.0339 1379802 6
91.0416 699655.8 3
94.0214 360029.7 1
94.0288 374106.8 1
95.0292 11818827 58
95.0366 745562.7 3
96.0445 1319282.5 6
103.0291 3131005.8 15
104.0369 6069890 30
105.0448 8874692 44
107.0292 1692037.9 8
113.0398 9970304 49
120.0369 277027.9 1
121.04 603491.2 2
123.0354 21091332 104
125.0387 1145194.2 5
130.0402 1364712.9 6
131.0292 1952535.1 9
131.0479 769576.8 3
133.0448 1754985.8 8
136.0269 484728.6 2
137.0387 574299.2 2
139.0541 297092 1
144.037 980885.8 4
146.0527 497982.5 2
155.0291 397121.3 1
157.045 2497982.8 12
158.0404 1203780.1 5
164.0497 419452.9 2
168.0371 310613.8 1
182.0403 584618.3 2
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