MassBank Record: AU201903

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N-(2,4-Dimethylphenyl)-N-methylimidoformamide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU201903
RECORD_TITLE: N-(2,4-Dimethylphenyl)-N-methylimidoformamide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2019

CH$NAME: N-(2,4-Dimethylphenyl)-N-methylimidoformamide CH$NAME: SCHEMBL11046767 CH$NAME: N-(2,4-dimethylphenyl)-N-methylmethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H14N2 CH$EXACT_MASS: 162.1156984 CH$SMILES: Cc1ccc(c(c1)C)N(C)C=N CH$IUPAC: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12(3)7-11/h4-7,11H,1-3H3 CH$LINK: CAS - CH$LINK: PUBCHEM CID:20470070 CH$LINK: INCHIKEY UBLNTZNUSGCINZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15060641 CH$LINK: COMPTOX DTXSID70891442
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.5 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 163.1221 MS$FOCUSED_ION: PRECURSOR_M/Z 163.123 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-01b9-0900000000-9e8c2d34dd0dbd8d5430 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0646 C7H8N+ 1 106.0651 -4.64 107.073 C7H9N+ 1 107.073 0.03 115.0536 C9H7+ 1 115.0542 -5.33 116.0488 C8H6N+ 1 116.0495 -5.48 117.0566 C8H7N+ 1 117.0573 -6.07 120.0799 C8H10N+ 1 120.0808 -7.34 121.0877 C8H11N+ 1 121.0886 -7.32 122.0957 C8H12N+ 1 122.0964 -5.84 130.0642 C9H8N+ 1 130.0651 -7 131.0716 C9H9N+ 1 131.073 -10.63 132.0798 C9H10N+ 1 132.0808 -7.42 134.0581 C6H6N4+ 2 134.0587 -4.18 134.0944 C9H12N+ 1 134.0964 -14.94 136.1113 C9H14N+ 1 136.1121 -6.02 147.0911 C9H11N2+ 1 147.0917 -4.12 148.0974 C9H12N2+ 1 148.0995 -14.16 163.1219 C10H15N2+ 1 163.123 -6.38 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 106.0646 1624 24 107.073 1248 18 115.0536 1124 16 116.0488 732 10 117.0566 66828 999 120.0799 6312 94 121.0877 2760 41 122.0957 33568 501 130.0642 4988 74 131.0716 4632 69 132.0798 33204 496 134.0581 348 5 134.0944 420 6 136.1113 380 5 147.0911 1840 27 148.0974 676 10 163.1219 10396 155 //