MassBank Record: EA033113

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N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: EA033113
RECORD_TITLE: N'-(2,4-Dimethylphenyl)-N-methylformamidine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-0a4i-0900000000-ffedada3baff5b8c6a2e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 -0.22 79.0542 C6H7+ 1 79.0542 0.04 91.0542 C7H7+ 1 91.0542 -0.29 95.049 C6H7O+ 1 95.0491 -1.07 95.0856 C7H11+ 1 95.0855 0.77 103.0542 C8H7+ 1 103.0542 -0.06 105.0699 C8H9+ 1 105.0699 0.03 106.0651 C7H8N+ 1 106.0651 -0.05 107.073 C7H9N+ 1 107.073 0.18 115.0542 C9H7+ 1 115.0542 0.2 117.0573 C8H7N+ 1 117.0573 0.17 120.0808 C8H10N+ 1 120.0808 0.2 121.0887 C8H11N+ 1 121.0886 0.82 122.0964 C8H12N+ 1 122.0964 0.03 123.0805 C8H11O+ 1 123.0804 0.15 130.0652 C9H8N+ 1 130.0651 0.8 131.0729 C9H9N+ 1 131.073 -0.46 132.0808 C9H10N+ 1 132.0808 -0.04 133.076 C8H9N2+ 1 133.076 0.11 136.1119 C9H14N+ 1 136.1121 -1.07 147.0916 C9H11N2+ 1 147.0917 -0.37 148.0993 C9H12N2+ 1 148.0995 -1.69 163.123 C10H15N2+ 1 163.123 0.15 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 77.0386 929666.1 37 79.0542 2326272.7 94 91.0542 90227.6 3 95.049 124345.1 5 95.0856 99169.1 4 103.0542 1875445.6 75 105.0699 15107972.6 611 106.0651 1172848.2 47 107.073 24700563.7 999 115.0542 179669.6 7 117.0573 12369040.4 500 120.0808 1016132.3 41 121.0887 346143.3 13 122.0964 8040597.6 325 123.0805 63277.4 2 130.0652 214096.3 8 131.0729 367383.5 14 132.0808 4551981.5 184 133.076 710549.3 28 136.1119 31229.9 1 147.0916 132034.7 5 148.0993 39695.6 1 163.123 745406.9 30 //