ACCESSION: MSBNK-Eawag-EQ365954
RECORD_TITLE: Flubendazole; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-001i-0190000000-e0a6ed18cc69dc5cf84a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0146 C3HN2- 1 65.0145 0.9
65.9986 C3NO- 1 65.9985 1.1
92.0256 C4H2N3- 1 92.0254 2.06
95.0251 C4H3N2O- 1 95.0251 0.25
106.0174 C5H2N2O- 1 106.0173 1.31
129.0334 C7H3N3- 1 129.0332 1.58
133.0283 C6H3N3O- 1 133.0282 1.35
149.0234 C6H3N3O2- 1 149.0231 2.05
156.0206 C8H2N3O- 1 156.0203 1.89
157.0283 C8H3N3O- 1 157.0282 1.02
158.0361 C8H4N3O- 1 158.036 1.04
160.0154 C7H2N3O2- 1 160.0152 1.06
173.0233 C8H3N3O2- 1 173.0231 1.59
209.0522 C13H6FN2- 1 209.052 0.53
210.0362 C13H5FNO- 1 210.0361 0.64
232.0515 C14H6N3O- 1 232.0516 -0.37
237.0474 C14H6FN2O- 1 237.047 2.01
251.0504 C14H6FN3O- 2 251.05 1.28
252.0588 C16H9FO2- 2 252.0592 -1.57
253.0422 C14H6FN2O2- 1 253.0419 1.31
260.0471 C15H6N3O2- 2 260.0466 2.19
262.0425 C15H5FN3O- 1 262.0422 1.13
263.0505 C15H6FN3O- 1 263.05 1.75
278.0374 C15H5FN3O2- 1 278.0371 0.8
279.044 C15H6FN3O2- 1 279.045 -3.42
280.0531 C15H7FN3O2- 1 280.0528 1.26
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
65.0146 45134.3 1
65.9986 37264.2 1
92.0256 37124.3 1
95.0251 54242.3 1
106.0174 246088.1 7
129.0334 672378.6 20
133.0283 594982.9 18
149.0234 84858 2
156.0206 154653.7 4
157.0283 2206191.8 68
158.0361 95619.6 2
160.0154 310962 9
173.0233 107480.2 3
209.0522 50793 1
210.0362 66886.1 2
232.0515 38168.3 1
237.0474 385156.2 11
251.0504 110717.2 3
252.0588 88676.5 2
253.0422 262973.3 8
260.0471 224474.5 6
262.0425 120190 3
263.0505 42738.6 1
278.0374 281628.1 8
279.044 50173.5 1
280.0531 32066694 999
//
