ACCESSION: MSBNK-Eawag-EQ365908
RECORD_TITLE: Flubendazole; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-00b9-9400000000-ce35e55064487202d440
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 1.24
52.0308 C4H4+ 1 52.0308 0.74
53.0022 C3HO+ 1 53.0022 0.92
53.026 C3H3N+ 1 53.026 0.56
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 1.07
57.0136 C3H2F+ 1 57.0135 0.97
61.0073 C5H+ 2 61.0073 0.71
62.0151 C5H2+ 2 62.0151 0.14
63.023 C5H3+ 2 63.0229 0.69
64.0182 C4H2N+ 1 64.0182 0.7
64.0308 C5H4+ 2 64.0308 0.13
65.0022 C4HO+ 1 65.0022 -0.32
65.026 C4H3N+ 1 65.026 -0.47
65.0386 C5H5+ 2 65.0386 0.51
66.01 C4H2O+ 1 66.01 0.06
66.0464 C5H6+ 2 66.0464 -0.02
67.0417 C4H5N+ 1 67.0417 1.18
68.0495 C4H6N+ 1 68.0495 0.95
69.0084 C2HN2O+ 1 69.0083 1.03
69.0135 C4H2F+ 1 69.0135 0.08
71.0292 C4H4F+ 1 71.0292 0.5
74.0151 C6H2+ 2 74.0151 0.52
75.0229 C6H3+ 2 75.0229 -0.09
76.0182 C5H2N+ 1 76.0182 -0.34
77.026 C5H3N+ 1 77.026 -0.4
78.0338 C5H4N+ 1 78.0338 0.19
79.0179 C5H3O+ 2 79.0178 0.62
79.0417 C5H5N+ 1 79.0417 0.25
80.0369 C4H4N2+ 1 80.0369 -0.62
83.0292 C5H4F+ 1 83.0292 0.67
89.0022 C6HO+ 2 89.0022 0.1
89.026 C6H3N+ 1 89.026 0.56
90.0339 C6H4N+ 1 90.0338 0.94
91.0418 C6H5N+ 1 91.0417 1.31
92.0495 C6H6N+ 1 92.0495 0.81
93.0337 C6H5O+ 2 93.0335 1.81
94.0288 C5H4NO+ 1 94.0287 0.42
95.0292 C6H4F+ 1 95.0292 0.79
95.0363 C5H5NO+ 1 95.0366 -2.26
96.0444 C5H6NO+ 1 96.0444 0.41
99.0237 C5H4FO+ 1 99.0241 -4.03
103.0291 C6H3N2+ 1 103.0291 0.54
103.0417 C7H5N+ 1 103.0417 0.58
104.037 C6H4N2+ 1 104.0369 0.48
105.0448 C6H5N2+ 1 105.0447 0.91
107.0293 C7H4F+ 1 107.0292 0.89
109.0449 C7H6F+ 1 109.0448 0.96
111.0441 C6H7O2+ 2 111.0441 0.67
112.0319 C6H5FO+ 1 112.0319 0.5
113.0398 C6H6FO+ 1 113.0397 0.54
116.037 C7H4N2+ 1 116.0369 1.12
117.0447 C7H5N2+ 1 117.0447 0.05
121.0398 C6H5N2O+ 1 121.0396 1.33
123.0354 C6H4FN2+ 1 123.0353 0.47
124.0325 C7H5FO+ 1 124.0319 4.64
125.0387 C10H5+ 2 125.0386 1.07
130.0401 C7H4N3+ 1 130.04 0.97
131.024 C7H3N2O+ 1 131.024 0.46
131.0293 C9H4F+ 1 131.0292 0.88
131.0479 C7H5N3+ 1 131.0478 1
132.0559 C7H6N3+ 1 132.0556 2.02
133.0449 C9H6F+ 1 133.0448 0.41
136.0269 C6H4N2O2+ 1 136.0267 1.11
137.0387 C11H5+ 2 137.0386 0.97
139.0542 C11H7+ 2 139.0542 -0.48
140.0495 C10H6N+ 1 140.0495 0.46
144.037 C10H5F+ 1 144.037 0.49
145.0449 C10H6F+ 1 145.0448 0.93
146.0527 C10H7F+ 1 146.0526 0.69
150.0662 C7H8N3O+ 1 150.0662 0.34
153.0447 C10H5N2+ 1 153.0447 0.17
157.045 C11H6F+ 1 157.0448 0.92
158.0402 C10H5FN+ 1 158.0401 1.24
159.0429 C8H5N3O+ 1 159.0427 1.43
164.0497 C12H6N+ 1 164.0495 1.18
168.0372 C12H5F+ 1 168.037 1.19
171.0479 C11H6FN+ 1 171.0479 -0.17
173.0512 C10H6FN2+ 1 173.051 1.54
182.0402 C12H5FN+ 1 182.0401 0.53
184.0558 C12H7FN+ 1 184.0557 0.47
185.0637 C12H8FN+ 1 185.0635 0.98
191.0331 C8H5N3O3+ 1 191.0325 2.92
195.0477 C13H6FN+ 1 195.0479 -0.76
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0151 3282317.5 13
51.0229 1242013.4 5
52.0182 1230370.4 5
52.0308 321786.9 1
53.0022 6031775 25
53.026 460520 1
54.0339 415838.2 1
55.0179 349119.6 1
57.0136 361638.6 1
61.0073 661242.9 2
62.0151 1559449.9 6
63.023 4634777 19
64.0182 2583481.2 10
64.0308 1275945.2 5
65.0022 550528.1 2
65.026 964549.6 4
65.0386 2056326.8 8
66.01 292526 1
66.0464 442476.8 1
67.0417 1971057.8 8
68.0495 287718.9 1
69.0084 1638644.4 6
69.0135 5038227 21
71.0292 6330265 26
74.0151 58638980 245
75.0229 238665584 999
76.0182 15072714 63
77.026 44338700 185
78.0338 14572046 60
79.0179 2308690.2 9
79.0417 1788207.8 7
80.0369 483419 2
83.0292 847483 3
89.0022 444790.5 1
89.026 668301.5 2
90.0339 2044723.2 8
91.0418 924306.9 3
92.0495 337603 1
93.0337 1256069.6 5
94.0288 398949.8 1
95.0292 32830664 137
95.0363 1720483 7
96.0444 1691036 7
99.0237 1342157.9 5
103.0291 5859816.5 24
103.0417 383415.2 1
104.037 21369358 89
105.0448 23107616 96
107.0293 1051884.6 4
109.0449 341722 1
111.0441 431663.1 1
112.0319 422302.3 1
113.0398 37846612 158
116.037 983816.6 4
117.0447 350102.9 1
121.0398 1120575.4 4
123.0354 91322632 382
124.0325 637408.4 2
125.0387 1500854.8 6
130.0401 5715128 23
131.024 536365.8 2
131.0293 1304440.5 5
131.0479 5766954 24
132.0559 405473.7 1
133.0449 3543643.2 14
136.0269 1519431.2 6
137.0387 611418.2 2
139.0542 662304.1 2
140.0495 336244 1
144.037 527861.1 2
145.0449 461278.6 1
146.0527 1087120.2 4
150.0662 295562.8 1
153.0447 359888.7 1
157.045 4944342.5 20
158.0402 3791788.5 15
159.0429 975945.4 4
164.0497 780392.5 3
168.0372 532444.8 2
171.0479 709483.2 2
173.0512 856163.8 3
182.0402 1215651.8 5
184.0558 1019515.4 4
185.0637 312877.2 1
191.0331 598928.3 2
195.0477 403384.7 1
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