MassBank Record: AU383002



 2,4-dimethylphenylformamid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU383002
RECORD_TITLE: 2,4-dimethylphenylformamid; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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$FOCUSED_ION: BASE_PEAK 150.0904 MS$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$SPLASH: splash10-0fl0-0900000000-375d680681bd4365f4e1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0646 C7H8N+ 1 106.0651 -4.86 107.0721 C7H9N+ 1 107.073 -8.07 114.0913 C6H12NO+ 1 114.0913 -0.2 115.0538 C9H7+ 1 115.0542 -3.59 117.0566 C8H7N+ 1 117.0573 -5.97 118.0599 C3H8N3O2+ 1 118.0611 -9.93 120.08 C8H10N+ 1 120.0808 -6.09 121.0638 C8H9O+ 1 121.0648 -7.99 121.088 C8H11N+ 1 121.0886 -4.77 122.0958 C8H12N+ 1 122.0964 -5.46 123.0796 C8H11O+ 1 123.0804 -6.56 130.0643 C9H8N+ 1 130.0651 -6.47 131.0716 C9H9N+ 1 131.073 -10.25 132.0801 C9H10N+ 1 132.0808 -5.03 133.0833 C8[13]CH10N+ 1 133.0839 -4.51 135.0669 C8H9NO+ 1 135.0679 -7.1 148.0741 C9H10NO+ 1 148.0757 -10.52 150.0903 C9H12NO+ 1 150.0913 -6.64 151.0934 C8[13]CH12NO+ 1 151.0945 -7.28 152.0965 C7[13]CH12NO+ 1 152.097 -3.29 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 106.0646 1436 21 107.0721 1312 20 114.0913 516 7 115.0538 328 5 117.0566 20248 308 118.0599 1852 28 120.08 1728 26 121.0638 1376 20 121.088 1188 18 122.0958 32096 489 123.0796 33848 516 130.0643 964 14 131.0716 1016 15 132.0801 43120 657 133.0833 4824 73 135.0669 2248 34 148.0741 524 7 150.0903 65492 999 151.0934 5320 81 152.0965 388 5 //