MassBank Record: EQ347704



 4-chloro-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ347704
RECORD_TITLE: 4-chloro-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 60; 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 3477

CH$NAME: 4-chloro-N,N-dimethylaniline CH$NAME: 4-Chloro-N,N-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H10ClN CH$EXACT_MASS: 155.05018 CH$SMILES: CN(C)c1ccc(cc1)Cl CH$IUPAC: InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3 CH$LINK: CAS 698-69-1 CH$LINK: PUBCHEM 136530 CH$LINK: INCHIKEY IONGEXNDPXANJD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21539183
AC$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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 7.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 156.0573 MS$FOCUSED_ION: PRECURSOR_M/Z 156.0575 MS$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: splash10-0006-0900000000-b9f94f95b03beed72688 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.065 C7H8N+ 1 106.0651 -0.81 120.0806 C8H10N+ 1 120.0808 -1.55 121.0885 C8H11N+ 1 121.0886 -1.16 140.026 C7H7ClN+ 1 140.0262 -0.74 141.0338 C7H8ClN+ 1 141.034 -1.55 156.0573 C8H11ClN+ 1 156.0575 -1.24 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 106.065 1375421.4 3 120.0806 778138.8 1 121.0885 10173640 22 140.026 32115248 70 141.0338 453478240 999 156.0573 67440432 148 //