MassBank Record: EQ347806



 4-chloro-N-methylaniline; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ347806
RECORD_TITLE: 4-chloro-N-methylaniline; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, 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) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3478

CH$NAME: 4-chloro-N-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H8ClN CH$EXACT_MASS: 141.03453 CH$SMILES: CNC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 CH$LINK: CAS 932-96-7 CH$LINK: PUBCHEM 70272 CH$LINK: INCHIKEY XCEYKKJMLOFDSS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21171395
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT 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 35000 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 5.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 142.0417 MS$FOCUSED_ION: PRECURSOR_M/Z 142.0418 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-004i-0900000000-e7f2a439313bf095eb18 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -1.02 91.0416 C6H5N+ 1 91.0417 -0.23 92.0494 C6H6N+ 1 92.0495 -0.6 98.9995 C5H4Cl+ 1 98.9996 -0.85 100.0074 C5H5Cl+ 1 100.0074 -0.79 106.0651 C7H8N+ 1 106.0651 -0.62 107.0729 C7H9N+ 1 107.073 -0.94 110.06 C6H8NO+ 1 110.06 -0.73 126.0108 C6H5ClN+ 1 126.0105 2.51 127.0182 C6H6ClN+ 1 127.0183 -0.85 142.0417 C7H9ClN+ 1 142.0418 -0.87 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 65.0385 6862136 10 91.0416 2634335.5 3 92.0494 21134046 31 98.9995 705694.4 1 100.0074 23561094 34 106.0651 5246003 7 107.0729 5878811 8 110.06 1267879.6 1 126.0108 1249597.6 1 127.0182 676121216 999 142.0417 3737627.5 5 //