ACCESSION: MSBNK-CASMI_2016-SM853401
RECORD_TITLE: Mebendazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8534
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)Nc1nc2ccc(cc2[nH]1)C(=O)c1ccccc1
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: KEGG
D00368
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.807 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 296.103
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 2.3.1
PK$SPLASH: splash10-03dj-0090000000-ff4e75f9a9b74480c8b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.91
77.0386 C6H5+ 1 77.0386 0.12
95.0491 C6H7O+ 1 95.0491 -0.12
105.0335 C7H5O+ 1 105.0335 -0.17
159.0432 C8H5N3O+ 1 159.0427 3.34
160.0507 C8H6N3O+ 1 160.0505 0.77
186.0298 C9H4N3O2+ 1 186.0298 0.05
186.0411 C8H4N5O+ 1 186.041 0.28
208.087 C13H10N3+ 1 208.0869 0.39
236.0816 C14H10N3O+ 1 236.0818 -1
237.09 C14H11N3O+ 2 237.0897 1.54
264.0768 C15H10N3O2+ 1 264.0768 0.01
296.103 C16H14N3O3+ 1 296.103 0.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
53.0388 1667590.2 3
77.0386 3832538.8 8
95.0491 6242958 13
105.0335 74664888 164
159.0432 638409.7 1
160.0507 690408.6 1
186.0298 4815780.5 10
186.0411 516576.8 1
208.087 619761.1 1
236.0816 1107650.9 2
237.09 501991.2 1
264.0768 452767616 999
296.103 319187808 704
//
