ACCESSION: MSBNK-Athens_Univ-AU339005
RECORD_TITLE: Dimethachlor; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3390
CH$NAME: Dimethachlor
CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H18ClNO2
CH$EXACT_MASS: 255.1026065
CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
CH$LINK: CAS
55353-08-7
CH$LINK: CHEBI
81911
CH$LINK: KEGG
C18718
CH$LINK: PUBCHEM
CID:39722
CH$LINK: INCHIKEY
SCCDDNKJYDZXMM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
36319
CH$LINK: COMPTOX
DTXSID3058111
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.5 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 256.1093
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0002-0900000000-1f7de85cf72113add4c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 2 115.0542 -5.28
116.0605 C3H13ClO2+ 2 116.0599 5.36
118.0643 C8H8N+ 2 118.0651 -7.37
119.0687 C7[13]CH8N+ 1 119.069 -2.62
119.0847 C9H11+ 2 119.0855 -6.68
120.0797 C8H10N+ 2 120.0808 -8.88
121.0634 C8H9O+ 2 121.0648 -11.79
121.0847 C2H16ClNO2+ 1 121.0864 -13.92
121.1005 C9H13+ 2 121.1012 -5.75
122.0956 C8H12N+ 2 122.0964 -7.06
123.0797 C8H11O+ 2 123.0804 -6.3
128.0599 C4H13ClO2+ 2 128.0599 -0.03
129.0685 C4H14ClO2+ 2 129.0677 6.31
133.0871 C3H16ClNO2+ 2 133.0864 4.88
135.0981 C4H13N3O2+ 1 135.1002 -15.8
142.0642 C10H8N+ 2 142.0651 -6.62
143.0715 C4H14ClNO2+ 2 143.0708 4.94
144.0796 C4H15ClNO2+ 2 144.0786 7.25
145.086 C4H16ClNO2+ 2 145.0864 -2.91
146.0596 C9H8NO+ 1 146.06 -2.92
146.0952 C4H17ClNO2+ 2 146.0942 6.87
147.0665 C9H9NO+ 1 147.0679 -9.41
148.111 C10H14N+ 2 148.1121 -7.17
149.1145 C5H15N3O2+ 2 149.1159 -9.54
153.0457 C9H10Cl+ 1 153.0466 -5.76
158.0949 C5H17ClNO2+ 2 158.0942 4
160.0739 C10H10NO+ 1 160.0757 -11.01
174.0907 C11H12NO+ 1 174.0913 -3.63
175.0929 C6H13N3O3+ 1 175.0951 -12.53
224.085 C12H15ClNO+ 1 224.0837 6.11
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
115.0536 2328 49
116.0605 1520 32
118.0643 17048 364
119.0687 1912 40
119.0847 2112 45
120.0797 4280 91
121.0634 1072 22
121.0847 848 18
121.1005 476 10
122.0956 756 16
123.0797 324 6
128.0599 624 13
129.0685 1472 31
133.0871 20188 431
135.0981 348 7
142.0642 392 8
143.0715 592 12
144.0796 2908 62
145.086 652 13
146.0596 696 14
146.0952 11068 236
147.0665 684 14
148.111 46768 999
149.1145 4744 101
153.0457 336 7
158.0949 964 20
160.0739 624 13
174.0907 2540 54
175.0929 420 8
224.085 1000 21
//
