MassBank Record: AU383003



 2,4-dimethylphenylformamid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU383003
RECORD_TITLE: 2,4-dimethylphenylformamid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.08
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 3830

CH$NAME: 2,4-dimethylphenylformamid CH$NAME: N-(2,4-dimethylphenyl)formamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H11NO CH$EXACT_MASS: 149.084064 CH$SMILES: CC1=CC(C)=C(NC=O)C=C1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 60397-77-5 CH$LINK: PUBCHEM CID:92363 CH$LINK: INCHIKEY JOFDPSBOUCXJCC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 83385 CH$LINK: COMPTOX DTXSID6037697
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 6.4 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$FOCUSED_ION: BASE_PEAK 150.0903 MS$FOCUSED_ION: PRECURSOR_M/Z 150.0913 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$SPLASH: splash10-01b9-0900000000-01ad46cc53e2a629b827 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0645 C7H8N+ 1 106.0651 -5.52 107.0707 C7H9N+ 1 107.073 -20.83 117.0565 C8H7N+ 1 117.0573 -6.45 118.0604 C3H8N3O2+ 1 118.0611 -5.9 120.0801 C8H10N+ 1 120.0808 -5.36 121.0645 C8H9O+ 1 121.0648 -2.14 121.0878 C8H11N+ 1 121.0886 -6.27 122.0957 C8H12N+ 1 122.0964 -5.96 123.0795 C8H11O+ 1 123.0804 -7.91 130.0641 C9H8N+ 1 130.0651 -7.67 131.0703 C9H9N+ 1 131.073 -20.47 132.0801 C9H10N+ 1 132.0808 -4.96 150.091 C9H12NO+ 1 150.0913 -2.12 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 106.0645 744 101 107.0707 704 95 117.0565 7340 999 118.0604 708 96 120.0801 1760 239 121.0645 668 90 121.0878 556 75 122.0957 1692 230 123.0795 2348 319 130.0641 760 103 131.0703 416 56 132.0801 2172 295 150.091 1268 172 //