MassBank Record: EA033105

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N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EA033105
RECORD_TITLE: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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 CH$LINK: COMPTOX DTXSID1037696
AC$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 60 % (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$SPLASH: splash10-03l0-0900000000-6c57804814ffbe487126 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.054 C6H7+ 1 79.0542 -2.87 103.0543 C8H7+ 1 103.0542 1 105.0699 C8H9+ 1 105.0699 0.41 107.073 C7H9N+ 1 107.073 0.18 115.0541 C9H7+ 1 115.0542 -1.27 117.0573 C8H7N+ 1 117.0573 0.42 120.0808 C8H10N+ 1 120.0808 0.29 121.0886 C8H11N+ 1 121.0886 0.32 122.0964 C8H12N+ 1 122.0964 -0.05 123.081 C8H11O+ 1 123.0804 4.21 131.0725 C9H9N+ 1 131.073 -3.44 132.0807 C9H10N+ 1 132.0808 -0.27 133.076 C8H9N2+ 1 133.076 -0.26 136.1122 C9H14N+ 1 136.1121 0.69 148.1002 C9H12N2+ 1 148.0995 4.59 163.1229 C10H15N2+ 1 163.123 -0.34 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 79.054 81860.5 2 103.0543 51364.9 1 105.0699 3244228.6 109 107.073 6293141.2 213 115.0541 116547.1 3 117.0573 4862280.2 164 120.0808 1326889.2 44 121.0886 151245.7 5 122.0964 27881513.3 945 123.081 92094.4 3 131.0725 165064.8 5 132.0807 15453530.9 523 133.076 569299.2 19 136.1122 237302.6 8 148.1002 56095.2 1 163.1229 29468538.8 999 //