ACCESSION: MSBNK-Eawag-EA070711
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-006t-0940000000-50c6bdced501134d3411
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.9949 C2H3ClN+ 1 75.9949 0.09
76.9789 C2H2ClO+ 1 76.9789 -0.11
79.0542 C6H7+ 1 79.0542 -0.21
91.0543 C7H7+ 1 91.0542 0.81
103.0541 C8H7+ 1 103.0542 -1.23
105.0699 C8H9+ 1 105.0699 0.22
107.0855 C8H11+ 1 107.0855 0.22
118.065 C8H8N+ 1 118.0651 -0.64
119.0856 C9H11+ 1 119.0855 0.36
120.0808 C8H10N+ 1 120.0808 0.37
121.0649 C8H9O+ 2 121.0648 0.82
131.073 C9H9N+ 1 131.073 0.22
131.0855 C10H11+ 1 131.0855 -0.2
132.0808 C9H10N+ 1 132.0808 0.34
133.0887 C9H11N+ 1 133.0886 0.52
134.0965 C9H12N+ 1 134.0964 0.18
144.0808 C10H10N+ 1 144.0808 0.24
145.0885 C10H11N+ 1 145.0886 -0.97
146.0965 C10H12N+ 1 146.0964 0.44
147.0671 C9H9NO+ 1 147.0679 -5
147.1043 C10H13N+ 1 147.1043 0.2
148.1122 C10H14N+ 1 148.1121 0.77
153.0465 C9H10Cl+ 1 153.0466 -0.55
160.1119 C11H14N+ 1 160.1121 -1.41
174.0913 C11H12NO+ 1 174.0913 -0.46
198.0684 C10H13ClNO+ 2 198.068 1.73
224.0839 C12H15ClNO+ 1 224.0837 0.95
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
75.9949 7200.1 1
76.9789 100516.1 22
79.0542 15241.7 3
91.0543 9795.3 2
103.0541 17646.7 3
105.0699 263971.8 59
107.0855 11918.3 2
118.065 27948.2 6
119.0856 32308.2 7
120.0808 22248 4
121.0649 41173.7 9
131.073 74324 16
131.0855 37171.6 8
132.0808 354376.7 79
133.0887 88077.3 19
134.0965 12540.8 2
144.0808 23606.2 5
145.0885 8601.7 1
146.0965 98798.9 22
147.0671 5699.2 1
147.1043 66794.7 14
148.1122 4459691.4 999
153.0465 11473.1 2
160.1119 7848.2 1
174.0913 62263.8 13
198.0684 28868.4 6
224.0839 3087290.6 691
//
