MassBank Record: EQ347708



 4-chloro-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ347708
RECORD_TITLE: 4-chloro-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0006-2900000000-90a410d0313144753a50 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.015 C4H2+ 1 50.0151 -1.23 51.0228 C4H3+ 1 51.0229 -1.5 53.0022 C3HO+ 1 53.0022 -0.59 53.0386 C4H5+ 1 53.0386 -0.5 55.0178 C3H3O+ 1 55.0178 -0.75 61.9792 CHClN+ 1 61.9792 -0.53 63.0228 C5H3+ 1 63.0229 -1.53 65.0385 C5H5+ 1 65.0386 -0.87 72.9839 C3H2Cl+ 1 72.984 -1.15 74.015 C6H2+ 1 74.0151 -1.51 75.0228 C6H3+ 1 75.0229 -1.42 76.0306 C6H4+ 1 76.0308 -2.65 77.0384 C6H5+ 1 77.0386 -1.77 78.0338 C5H4N+ 1 78.0338 -0.58 78.0463 C6H6+ 1 78.0464 -1.05 79.0177 C5H3O+ 1 79.0178 -2.17 79.0541 C6H7+ 1 79.0542 -1.6 80.0255 C5H4O+ 1 80.0257 -1.95 81.0334 C5H5O+ 1 81.0335 -0.76 84.9839 C4H2Cl+ 1 84.984 -1.23 86.9995 C4H4Cl+ 1 86.9996 -0.62 90.0339 C6H4N+ 1 90.0338 0.49 91.0416 C6H5N+ 1 91.0417 -0.89 91.0542 C7H7+ 1 91.0542 0.26 93.0334 C6H5O+ 1 93.0335 -0.87 94.0413 C6H6O+ 1 94.0413 -0.49 95.0491 C6H7O+ 1 95.0491 -0.75 96.0443 C5H6NO+ 1 96.0444 -0.84 98.9995 C5H4Cl+ 1 98.9996 -0.75 104.0494 C7H6N+ 1 104.0495 -0.82 105.0447 C6H5N2+ 1 105.0447 -0.23 105.0572 C7H7N+ 1 105.0573 -0.67 106.0651 C7H8N+ 1 106.0651 -0.52 110.9995 C6H4Cl+ 1 110.9996 -0.76 112.0073 C6H5Cl+ 1 112.0074 -0.89 113.0151 C6H6Cl+ 1 113.0153 -1.19 114.9945 C5H4ClO+ 1 114.9945 -0.6 120.0807 C8H10N+ 1 120.0808 -0.21 121.0397 C6H5N2O+ 2 121.0396 0.34 125.0026 C6H4ClN+ 1 125.0027 -0.79 126.0104 C6H5ClN+ 1 126.0105 -0.58 129.0101 C6H6ClO+ 1 129.0102 -0.84 138.0105 C7H5ClN+ 1 138.0105 -0.02 139.0057 C6H4ClN2+ 1 139.0058 -0.52 140.026 C7H7ClN+ 1 140.0262 -1.02 141.0338 C7H8ClN+ 1 141.034 -1.12 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 50.015 1344031.2 9 51.0228 1471063.5 10 53.0022 1819223.2 12 53.0386 4687888 32 55.0178 405985.8 2 61.9792 386205.7 2 63.0228 520565.5 3 65.0385 1205768.4 8 72.9839 2525471.5 17 74.015 2480563.8 17 75.0228 27307918 187 76.0306 391267.8 2 77.0384 10643668 73 78.0338 327239.8 2 78.0463 1414007.1 9 79.0177 563288.7 3 79.0541 1341107 9 80.0255 381596.7 2 81.0334 598326.2 4 84.9839 1526395.9 10 86.9995 4629266 31 90.0339 487794.5 3 91.0416 814011.2 5 91.0542 819879.4 5 93.0334 1645828 11 94.0413 798368.4 5 95.0491 20844516 143 96.0443 1351525.9 9 98.9995 16327535 112 104.0494 37689620 259 105.0447 11146322 76 105.0572 44862084 308 106.0651 1922467.2 13 110.9995 8285195 56 112.0073 36631988 251 113.0151 7307005 50 114.9945 333757.9 2 120.0807 572087.2 3 121.0397 481184.4 3 125.0026 274885.9 1 126.0104 3098016.5 21 129.0101 18304222 125 138.0105 1173525.4 8 139.0057 38265180 263 140.026 145311792 999 141.0338 3738854.8 25 //