MassBank Record: EQ347803



 4-chloro-N-methylaniline; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ347803
RECORD_TITLE: 4-chloro-N-methylaniline; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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$SPLASH: splash10-004l-0900000000-737b83e9428ea3a45f91 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.065 C7H8N+ 1 106.0651 -1.37 107.0728 C7H9N+ 1 107.073 -1.03 127.0182 C6H6ClN+ 1 127.0183 -1.09 142.0417 C7H9ClN+ 1 142.0418 -0.66 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 106.065 475891.8 1 107.0728 16565598 34 127.0182 473139616 999 142.0417 263718784 556 //