MassBank Record: EA033106



 N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA033106
RECORD_TITLE: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-0ab9-0900000000-f3fb82539de791df28b3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0388 C6H5+ 1 77.0386 2.51 79.0543 C6H7+ 1 79.0542 0.67 103.0542 C8H7+ 1 103.0542 -0.36 105.0699 C8H9+ 1 105.0699 0.13 106.0652 C7H8N+ 1 106.0651 0.23 107.0729 C7H9N+ 1 107.073 -0.1 115.0542 C9H7+ 1 115.0542 -0.32 117.0573 C8H7N+ 1 117.0573 0.25 120.0808 C8H10N+ 1 120.0808 0.37 121.0885 C8H11N+ 1 121.0886 -0.5 122.0964 C8H12N+ 1 122.0964 -0.05 123.0802 C8H11O+ 1 123.0804 -1.8 130.0651 C9H8N+ 1 130.0651 -0.2 131.073 C9H9N+ 1 131.073 0.3 132.0808 C9H10N+ 1 132.0808 -0.04 133.0761 C8H9N2+ 1 133.076 0.57 163.123 C10H15N2+ 1 163.123 0.15 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 77.0388 169006.1 8 79.0543 690009.4 35 103.0542 612327.5 31 105.0699 10615511.6 541 106.0652 422155.6 21 107.0729 17424904 888 115.0542 221426.9 11 117.0573 9982834.8 508 120.0808 1316149.4 67 121.0885 252897.9 12 122.0964 19602240.5 999 123.0802 111640.6 5 130.0651 89135.8 4 131.073 231398.5 11 132.0808 11072220.9 564 133.0761 823687.5 41 163.123 5828065.4 297 //