MassBank Record: MSBNK-CASMI_2016-SM842501
ACCESSION: MSBNK-CASMI_2016-SM842501
RECORD_TITLE: Fenuron; 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 8425
CH$NAME: Fenuron
CH$NAME: 1,1-dimethyl-3-phenylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H12N2O
CH$EXACT_MASS: 164.09496
CH$SMILES: CN(C)C(=O)Nc1ccccc1
CH$IUPAC: InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
CH$LINK: CAS
101-21-3
CH$LINK: CHEBI
5013
CH$LINK: KEGG
C11224
CH$LINK: PUBCHEM
CID:7560
CH$LINK: INCHIKEY
XXOYNJXVWVNOOJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7279
CH$LINK: COMPTOX
DTXSID7037551
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 5.491 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 165.102
MS$FOCUSED_ION: PRECURSOR_M/Z 165.1022
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$SPLASH: splash10-00di-9400000000-4fec98b195a7a74c9770
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0132 C2H2NO+ 1 56.0131 2.79
72.0444 C3H6NO+ 1 72.0444 0.56
77.0386 C6H5+ 1 77.0386 0.72
92.0495 C6H6N+ 1 92.0495 0.01
95.0493 C6H7O+ 1 95.0491 1.32
120.0444 C7H6NO+ 1 120.0444 0
165.1023 C9H13N2O+ 1 165.1022 0.1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
56.0132 766895 1
72.0444 485370304 999
77.0386 882097.6 1
92.0495 6539083 13
95.0493 1392261.5 2
120.0444 16715479 34
165.1023 223059024 459
//