ACCESSION: MSBNK-Eawag-EQ366854
RECORD_TITLE: Mebendazole; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$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: splash10-03di-0190000000-cc4b2fea662fc4e5f744
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0146 C3HN2- 1 65.0145 0.74
65.9986 C3NO- 1 65.9985 1.41
95.0251 C4H3N2O- 1 95.0251 0.57
106.0174 C5H2N2O- 1 106.0173 1.31
129.0335 C7H3N3- 1 129.0332 1.74
132.0204 C6H2N3O- 1 132.0203 0.64
133.0284 C6H3N3O- 1 133.0282 1.65
149.0232 C6H3N3O2- 1 149.0231 1.17
156.0206 C8H2N3O- 1 156.0203 1.44
157.0283 C8H3N3O- 1 157.0282 1.14
160.0155 C7H2N3O2- 1 160.0152 1.88
173.0233 C8H3N3O2- 1 173.0231 1.36
219.0568 C14H7N2O- 1 219.0564 1.93
233.06 C14H7N3O- 2 233.0595 2.23
234.0685 C16H10O2- 2 234.0686 -0.76
235.0514 C14H7N2O2- 1 235.0513 0.25
244.0517 C15H6N3O- 1 244.0516 0.18
260.0469 C15H6N3O2- 1 260.0466 1.23
262.0626 C15H8N3O2- 1 262.0622 1.49
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.0146 40670.1 1
65.9986 29776.8 1
95.0251 33385.2 1
106.0174 190376 7
129.0335 373979.6 14
132.0204 34474.1 1
133.0284 453194.9 18
149.0232 71533 2
156.0206 39271.7 1
157.0283 1516186.4 60
160.0155 260825.5 10
173.0233 92592.9 3
219.0568 176523.6 7
233.06 48372.2 1
234.0685 44078.6 1
235.0514 91950.6 3
244.0517 30548.6 1
260.0469 131420 5
262.0626 24987104 999
//
