ACCESSION: MSBNK-Eawag-EQ347707
RECORD_TITLE: 4-chloro-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: PUBCHEM
CID:136530
CH$LINK: INCHIKEY
IONGEXNDPXANJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21539183
CH$LINK: COMPTOX
DTXSID50220099
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-001036253b22d3f9f584
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -1.11
53.0385 C4H5+ 1 53.0386 -0.69
75.0228 C6H3+ 1 75.0229 -2.35
77.0384 C6H5+ 1 77.0386 -1.9
78.0463 C6H6+ 1 78.0464 -0.92
79.0541 C6H7+ 1 79.0542 -1.22
86.9995 C4H4Cl+ 1 86.9996 -0.62
90.0337 C6H4N+ 1 90.0338 -1.17
91.0541 C7H7+ 1 91.0542 -1.06
93.0334 C6H5O+ 1 93.0335 -1.2
94.0413 C6H6O+ 1 94.0413 0.15
95.0491 C6H7O+ 1 95.0491 -0.75
96.0442 C5H6NO+ 1 96.0444 -1.77
98.9995 C5H4Cl+ 1 98.9996 -0.85
104.0494 C7H6N+ 1 104.0495 -0.82
105.0447 C6H5N2+ 1 105.0447 -0.14
105.0572 C7H7N+ 1 105.0573 -0.67
106.065 C7H8N+ 1 106.0651 -0.71
110.9995 C6H4Cl+ 1 110.9996 -1.12
112.0073 C6H5Cl+ 1 112.0074 -0.98
113.0151 C6H6Cl+ 1 113.0153 -1.19
120.0807 C8H10N+ 1 120.0808 -0.8
126.0104 C6H5ClN+ 1 126.0105 -0.58
129.01 C6H6ClO+ 1 129.0102 -1.46
138.0105 C7H5ClN+ 1 138.0105 -0.02
139.0057 C6H4ClN2+ 1 139.0058 -0.16
140.026 C7H7ClN+ 1 140.0262 -1.17
141.0338 C7H8ClN+ 1 141.034 -1.34
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0151 350856.2 1
51.0229 426161.7 1
53.0385 2241778.5 6
75.0228 2843497.5 8
77.0384 4893145.5 14
78.0463 447633.6 1
79.0541 1642063 4
86.9995 1180325.6 3
90.0337 413116.7 1
91.0541 622255.4 1
93.0334 546328.7 1
94.0413 358561 1
95.0491 8622120 25
96.0442 625930.5 1
98.9995 4916752.5 14
104.0494 16098710 46
105.0447 4856949 14
105.0572 31644556 92
106.065 5473642 15
110.9995 1577242 4
112.0073 17200988 50
113.0151 6905265.5 20
120.0807 2203732.2 6
126.0104 4063655.2 11
129.01 5176407.5 15
138.0105 871822.8 2
139.0057 10914414 31
140.026 342565568 999
141.0338 40110292 116
//
