MassBank Record: EQ347709



 4-chloro-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ347709
RECORD_TITLE: 4-chloro-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-004i-9800000000-955d8c71260ce830631b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.63 51.0229 C4H3+ 1 51.0229 -0.52 53.0022 C3HO+ 1 53.0022 -0.4 53.0386 C4H5+ 1 53.0386 -0.5 55.0178 C3H3O+ 1 55.0178 -0.75 61.9792 CHClN+ 1 61.9792 0.11 63.0228 C5H3+ 1 63.0229 -1.21 65.0385 C5H5+ 1 65.0386 -0.87 72.9839 C3H2Cl+ 1 72.984 -1.15 74.015 C6H2+ 1 74.0151 -1.24 75.0228 C6H3+ 1 75.0229 -1.55 76.0306 C6H4+ 1 76.0308 -1.86 77.0384 C6H5+ 1 77.0386 -1.77 78.0337 C5H4N+ 1 78.0338 -2.12 78.0463 C6H6+ 1 78.0464 -1.17 79.0178 C5H3O+ 1 79.0178 -1.03 79.0541 C6H7+ 1 79.0542 -1.22 80.0256 C5H4O+ 1 80.0257 -1.2 81.0335 C5H5O+ 1 81.0335 -0.51 84.9839 C4H2Cl+ 1 84.984 -1.11 86.9995 C4H4Cl+ 1 86.9996 -0.74 90.0338 C6H4N+ 1 90.0338 -0.06 91.0416 C6H5N+ 1 91.0417 -0.67 91.0541 C7H7+ 1 91.0542 -1.17 93.0334 C6H5O+ 1 93.0335 -0.66 94.0413 C6H6O+ 1 94.0413 -0.39 95.0491 C6H7O+ 1 95.0491 -0.75 96.0443 C5H6NO+ 1 96.0444 -0.63 98.9995 C5H4Cl+ 1 98.9996 -0.85 104.0494 C7H6N+ 1 104.0495 -1.02 105.0447 C6H5N2+ 1 105.0447 -0.61 105.0572 C7H7N+ 1 105.0573 -0.86 106.065 C7H8N+ 1 106.0651 -1.09 110.9995 C6H4Cl+ 1 110.9996 -0.94 112.0073 C6H5Cl+ 1 112.0074 -0.98 113.0151 C6H6Cl+ 1 113.0153 -1.28 114.9945 C5H4ClO+ 1 114.9945 0.01 120.0809 C8H10N+ 1 120.0808 1.03 121.0396 C6H5N2O+ 2 121.0396 -0.41 125.0027 C6H4ClN+ 1 125.0027 -0.23 126.0104 C6H5ClN+ 1 126.0105 -0.9 129.01 C6H6ClO+ 1 129.0102 -1 138.0105 C7H5ClN+ 1 138.0105 -0.02 139.0057 C6H4ClN2+ 1 139.0058 -0.74 140.026 C7H7ClN+ 1 140.0262 -0.95 141.0339 C7H8ClN+ 1 141.034 -0.27 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 50.0151 3828579.2 46 51.0229 2950552.2 35 53.0022 3446765.8 41 53.0386 5639149 68 55.0178 564361.6 6 61.9792 229341.4 2 63.0228 2574634.2 31 65.0385 2185923.2 26 72.9839 11117556 134 74.015 13646189 165 75.0228 82280904 999 76.0306 1654216.8 20 77.0384 12862594 156 78.0337 554351.1 6 78.0463 2213372.8 26 79.0178 460999.6 5 79.0541 594450.1 7 80.0256 420643.8 5 81.0335 873607.2 10 84.9839 6891065.5 83 86.9995 4617091 56 90.0338 388330.8 4 91.0416 2058180.4 24 91.0541 577506.8 7 93.0334 1595054.9 19 94.0413 855441.6 10 95.0491 22269670 270 96.0443 1127979.5 13 98.9995 19502824 236 104.0494 32932604 399 105.0447 12406094 150 105.0572 21541926 261 106.065 396838.2 4 110.9995 11293278 137 112.0073 28223228 342 113.0151 2858326.2 34 114.9945 327279.2 3 120.0809 140109.6 1 121.0396 267653.6 3 125.0027 275357.9 3 126.0104 1017987.4 12 129.01 16991508 206 138.0105 744802.8 9 139.0057 36687552 445 140.026 34481096 418 141.0339 136764.2 1 //