ACCESSION: MSBNK-Eawag-EQ365956
RECORD_TITLE: Flubendazole; 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 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 280.0527
MS$FOCUSED_ION: PRECURSOR_M/Z 312.079
MS$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: splash10-0a59-0910000000-0a53860f33fe45815482
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.45
64.0068 C3N2- 1 64.0067 1.62
65.0146 C3HN2- 1 65.0145 1.21
65.9986 C3NO- 1 65.9985 1.1
68.0017 C2N2O- 1 68.0016 1.45
68.0143 C3H2NO- 1 68.0142 2.39
78.0224 C4H2N2- 1 78.0223 1.07
87.0115 C6HN- 1 87.0114 0.83
89.0146 C5HN2- 1 89.0145 1.11
90.0225 C5H2N2- 1 90.0223 1.15
91.0065 C5HNO- 1 91.0064 0.96
92.0143 C5H2NO- 1 92.0142 1.01
92.0256 C4H2N3- 1 92.0254 1.62
93.0095 C4HN2O- 1 93.0094 1.01
93.0222 C5H3NO- 1 93.022 1.59
95.0252 C4H3N2O- 1 95.0251 1.2
101.0147 C6HN2- 1 101.0145 1.37
102.0225 C6H2N2- 1 102.0223 1.11
103.0178 C5HN3- 1 103.0176 2.28
105.0333 C5H3N3- 1 105.0332 0.14
106.0174 C5H2N2O- 1 106.0173 1.21
113.0147 C7HN2- 1 113.0145 1.84
114.0225 C7H2N2- 1 114.0223 1.34
115.0304 C7H3N2- 1 115.0302 1.64
116.0259 C6H2N3- 1 116.0254 4.22
117.0094 C6HN2O- 1 117.0094 -0.22
118.0175 C6H2N2O- 1 118.0173 2.11
120.0093 C6H2NO2- 1 120.0091 1.98
128.0255 C7H2N3- 1 128.0254 0.7
129.0335 C7H3N3- 1 129.0332 1.74
130.0174 C7H2N2O- 1 130.0173 1.07
132.0205 C6H2N3O- 1 132.0203 1.55
133.0283 C6H3N3O- 1 133.0282 1.35
134.0125 C6H2N2O2- 1 134.0122 2.19
136.0155 C5H2N3O2- 1 136.0152 1.77
145.0282 C7H3N3O- 1 145.0282 0.14
147.0203 C7H3N2O2- 1 147.02 1.76
149.0232 C6H3N3O2- 1 149.0231 1.11
156.0207 C8H2N3O- 1 156.0203 2.27
157.0284 C8H3N3O- 1 157.0282 1.59
158.0362 C8H4N3O- 1 158.036 1.17
160.0155 C7H2N3O2- 1 160.0152 1.56
161.0233 C7H3N3O2- 1 161.0231 1.34
163.031 C8H4FN2O- 1 163.0313 -1.99
173.0232 C8H3N3O2- 1 173.0231 0.84
186.0303 C9H4N3O2- 1 186.0309 -3.33
188.0101 C8H2N3O3- 1 188.0102 -0.29
207.036 C13H4FN2- 1 207.0364 -1.93
209.0522 C13H6FN2- 1 209.052 0.91
210.0367 C13H5FNO- 1 210.0361 2.83
212.0519 C13H7FNO- 1 212.0517 0.96
223.0554 C13H6FN3- 2 223.0551 1.24
224.0395 C13H5FN2O- 1 224.0391 1.61
225.0471 C13H6FN2O- 1 225.047 0.65
231.0442 C14H5N3O- 3 231.0438 1.56
232.052 C14H6N3O- 3 232.0516 1.44
233.0358 C14H5N2O2- 2 233.0357 0.73
234.0474 C14H5FN3- 1 234.0473 0.52
235.0312 C14H4FN2O- 1 235.0313 -0.27
237.0473 C14H6FN2O- 1 237.047 1.29
242.0359 C15H4N3O- 1 242.036 -0.52
251.0504 C14H6FN3O- 2 251.05 1.36
252.0345 C14H5FN2O2- 1 252.0341 1.81
252.058 C16H9FO2- 2 252.0592 -4.9
253.0423 C14H6FN2O2- 1 253.0419 1.66
260.0471 C15H6N3O2- 2 260.0466 2.19
262.0427 C15H5FN3O- 1 262.0422 1.93
278.0374 C15H5FN3O2- 1 278.0371 1.01
280.0531 C15H7FN3O2- 1 280.0528 1.04
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
50.0036 15786.3 2
64.0068 34573.6 5
65.0146 202904.4 30
65.9986 148687.7 22
68.0017 35877 5
68.0143 13134.8 1
78.0224 10261.2 1
87.0115 38949.4 5
89.0146 55375 8
90.0225 165551 24
91.0065 28431.7 4
92.0143 31211.9 4
92.0256 134420.6 19
93.0095 42050.5 6
93.0222 14414 2
95.0252 226501.7 33
101.0147 11630.8 1
102.0225 166777.3 24
103.0178 15288.5 2
105.0333 70253.1 10
106.0174 886783 131
113.0147 15413.4 2
114.0225 107101.5 15
115.0304 459112.7 68
116.0259 13840.5 2
117.0094 8134.8 1
118.0175 31149.3 4
120.0093 67750.5 10
128.0255 11424.4 1
129.0335 2559735.8 379
130.0174 37854.3 5
132.0205 98592 14
133.0283 2687180.8 398
134.0125 48637.6 7
136.0155 86122.6 12
145.0282 106443.5 15
147.0203 155078.3 23
149.0232 388475.4 57
156.0207 482086.9 71
157.0284 6733622 999
158.0362 242022.9 35
160.0155 1372616.8 203
161.0233 27391.2 4
163.031 6877.2 1
173.0232 549757.8 81
186.0303 21921.6 3
188.0101 34885.6 5
207.036 8734.6 1
209.0522 41779.8 6
210.0367 131435.9 19
212.0519 11969.7 1
223.0554 32116.6 4
224.0395 119269 17
225.0471 9378 1
231.0442 16036.8 2
232.052 41501.7 6
233.0358 7619.5 1
234.0474 33565.4 4
235.0312 51782.3 7
237.0473 163612.1 24
242.0359 11589.7 1
251.0504 112283.1 16
252.0345 26771.5 3
252.058 26883.7 3
253.0423 50961.6 7
260.0471 40183.3 5
262.0427 15931.7 2
278.0374 295801.6 43
280.0531 1304118.8 193
//
