ACCESSION: MSBNK-Eawag-EA070705
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 7500
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-0940000000-2e8308b88338174ea459
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.9946 C2H3ClN+ 2 75.9949 -3.07
76.9789 C2H2ClO+ 1 76.9789 0.28
77.0382 C6H5+ 1 77.0386 -4.5
79.0541 C6H7+ 1 79.0542 -1.98
103.054 C8H7+ 1 103.0542 -2.39
105.0699 C8H9+ 1 105.0699 0.32
107.0852 C8H11+ 1 107.0855 -3.43
118.0656 C8H8N+ 1 118.0651 3.85
119.0855 C9H11+ 1 119.0855 0.03
121.0647 C8H9O+ 2 121.0648 -0.75
131.073 C9H9N+ 1 131.073 0.22
131.0855 C10H11+ 1 131.0855 -0.2
132.0808 C9H10N+ 1 132.0808 0.56
133.0886 C9H11N+ 1 133.0886 -0.16
134.0965 C9H12N+ 1 134.0964 0.7
144.0806 C10H10N+ 1 144.0808 -1.36
145.0887 C10H11N+ 1 145.0886 0.61
146.0966 C10H12N+ 1 146.0964 1.33
147.1042 C10H13N+ 1 147.1043 -0.69
148.1122 C10H14N+ 1 148.1121 0.84
153.0465 C9H10Cl+ 1 153.0466 -0.36
174.0917 C11H12NO+ 1 174.0913 2.35
198.0679 C10H13ClNO+ 2 198.068 -0.75
224.0836 C12H15ClNO+ 1 224.0837 -0.35
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
75.9946 10191.7 1
76.9789 107516.3 19
77.0382 11201.1 2
79.0541 24476.3 4
103.054 13408.5 2
105.0699 313022.6 56
107.0852 10859.3 1
118.0656 36242 6
119.0855 27145.2 4
121.0647 76740.4 13
131.073 83720.9 15
131.0855 45139.3 8
132.0808 418339.5 75
133.0886 113058 20
134.0965 19748.4 3
144.0806 35317.2 6
145.0887 18127.3 3
146.0966 116005.1 20
147.1042 96354.6 17
148.1122 5537755.9 999
153.0465 15639.8 2
174.0917 96162.6 17
198.0679 38893.1 7
224.0836 3794584.2 684
//
