ACCESSION: MSBNK-Eawag-EA070712
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 707
CH$NAME: Dimethachlor
CH$NAME: 2-chloranyl-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H18ClNO2
CH$EXACT_MASS: 255.1021
CH$SMILES: Cc1cccc(C)c1N(CCOC)C(=O)CCl
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
50563-36-5
CH$LINK: PUBCHEM
CID:39722
CH$LINK: INCHIKEY
SCCDDNKJYDZXMM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
36319
CH$LINK: COMPTOX
DTXSID3058111
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 9.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 256.1106
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-0900000000-039902ca192494052668
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.995 C2H3ClN+ 1 75.9949 1.67
76.9789 C2H2ClO+ 1 76.9789 0.15
77.0386 C6H5+ 1 77.0386 -0.22
79.0543 C6H7+ 1 79.0542 0.55
91.0543 C7H7+ 1 91.0542 0.59
93.07 C7H9+ 1 93.0699 1.22
103.0542 C8H7+ 1 103.0542 0.23
105.07 C8H9+ 1 105.0699 0.7
106.0652 C7H8N+ 1 106.0651 0.51
106.0778 C8H10+ 1 106.0777 0.83
107.0856 C8H11+ 1 107.0855 0.4
116.062 C9H8+ 1 116.0621 -0.36
117.0571 C8H7N+ 1 117.0573 -1.88
117.0698 C9H9+ 1 117.0699 -0.57
118.0651 C8H8N+ 1 118.0651 0.12
119.0731 C8H9N+ 1 119.073 1.59
119.0856 C9H11+ 1 119.0855 0.78
120.0808 C8H10N+ 1 120.0808 0.37
121.0648 C8H9O+ 2 121.0648 0.07
121.0884 C8H11N+ 1 121.0886 -1.82
121.1013 C9H13+ 1 121.1012 1.02
122.0965 C8H12N+ 1 122.0964 0.61
123.0804 C8H11O+ 2 123.0804 -0.01
129.0698 C10H9+ 1 129.0699 -0.28
130.0649 C9H8N+ 1 130.0651 -1.43
131.073 C9H9N+ 1 131.073 0.22
131.0856 C10H11+ 1 131.0855 0.25
132.0808 C9H10N+ 1 132.0808 0.56
133.0886 C9H11N+ 1 133.0886 0.29
134.0965 C9H12N+ 1 134.0964 0.26
144.0808 C10H10N+ 1 144.0808 0.17
145.0885 C10H11N+ 1 145.0886 -0.56
146.0965 C10H12N+ 1 146.0964 0.51
147.0677 C9H9NO+ 1 147.0679 -0.99
147.1043 C10H13N+ 1 147.1043 0.13
148.1122 C10H14N+ 1 148.1121 0.84
158.0968 C11H12N+ 1 158.0964 2.11
160.0758 C10H10NO+ 1 160.0757 0.68
160.1119 C11H14N+ 1 160.1121 -1.29
174.0914 C11H12NO+ 1 174.0913 0.11
198.0682 C10H13ClNO+ 2 198.068 0.92
224.0838 C12H15ClNO+ 1 224.0837 0.54
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
75.995 5334.9 1
76.9789 103694.9 31
77.0386 36752.2 11
79.0543 125064.7 38
91.0543 66193.7 20
93.07 14796.6 4
103.0542 82386.4 25
105.07 764106.2 235
106.0652 5087.8 1
106.0778 28784.1 8
107.0856 34267.6 10
116.062 11367.9 3
117.0571 15869 4
117.0698 6624.8 2
118.0651 154636.7 47
119.0731 9146.7 2
119.0856 64924.6 19
120.0808 71431.2 21
121.0648 71033.8 21
121.0884 5805.5 1
121.1013 19348.9 5
122.0965 17505.2 5
123.0804 9847.4 3
129.0698 13060.6 4
130.0649 12597.2 3
131.073 97233.4 29
131.0856 78957.8 24
132.0808 653566.2 201
133.0886 274578.2 84
134.0965 21606.7 6
144.0808 36363.8 11
145.0885 13089.2 4
146.0965 126175.3 38
147.0677 15052.5 4
147.1043 47347.6 14
148.1122 3245333.9 999
158.0968 6666.5 2
160.0758 10236.9 3
160.1119 4406.1 1
174.0914 95069.8 29
198.0682 19376.1 5
224.0838 479875.6 147
//
