MassBank Record: EA033107



 N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA033107
RECORD_TITLE: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 331

CH$NAME: N'-(2,4-Dimethylphenyl)-N-methylformamidine CH$NAME: Methanimidamide, N-(2,4-dimethylphenyl)-N'-methyl- CH$NAME: N-(2,4-dimethylphenyl)-N'-methyl-formamidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H14N2 CH$EXACT_MASS: 162.1157 CH$SMILES: C(=NC)Nc1c(cc(cc1)C)C CH$IUPAC: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12) CH$LINK: CAS 33089-74-6 CH$LINK: PUBCHEM CID:36326 CH$LINK: INCHIKEY JIIOLEGNERQDIP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 33406
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1229 MS$FOCUSED_ION: PRECURSOR_M/Z 163.123 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-0900000000-5b71aa292e037b590a47 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0387 C6H5+ 1 77.0386 1.08 79.0542 C6H7+ 1 79.0542 0.3 91.0542 C7H7+ 1 91.0542 -0.51 95.0488 C6H7O+ 1 95.0491 -3.49 103.0542 C8H7+ 1 103.0542 -0.06 105.0699 C8H9+ 1 105.0699 -0.06 106.0651 C7H8N+ 1 106.0651 -0.15 107.0729 C7H9N+ 1 107.073 -0.1 115.0538 C9H7+ 1 115.0542 -3.45 117.0573 C8H7N+ 1 117.0573 0.25 120.0809 C8H10N+ 1 120.0808 0.78 121.089 C8H11N+ 1 121.0886 3.3 122.0965 C8H12N+ 1 122.0964 0.36 130.065 C9H8N+ 1 130.0651 -0.66 131.073 C9H9N+ 1 131.073 0.15 132.0808 C9H10N+ 1 132.0808 0.49 133.076 C8H9N2+ 1 133.076 -0.19 147.0912 C9H11N2+ 1 147.0917 -3.09 163.1234 C10H15N2+ 1 163.123 2.54 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 77.0387 876751.5 36 79.0542 2568076.4 107 91.0542 100829.1 4 95.0488 77476.7 3 103.0542 1899633.7 79 105.0699 14723293.1 614 106.0651 1483271.9 61 107.0729 23949319.7 999 115.0538 155679.7 6 117.0573 11437417.4 477 120.0809 987111.7 41 121.089 277000.9 11 122.0965 7753734.5 323 130.065 174419.6 7 131.073 400673.6 16 132.0808 4427115.3 184 133.076 674724.5 28 147.0912 91168.7 3 163.1234 883952.8 36 //