ACCESSION: MSBNK-Eawag-EA070706
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0002-0900000000-606ffcb106fe9cdcf56d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.9789 C2H2ClO+ 1 76.9789 0.93
77.0386 C6H5+ 1 77.0386 0.3
79.0543 C6H7+ 1 79.0542 0.93
91.0542 C7H7+ 1 91.0542 -0.29
93.07 C7H9+ 1 93.0699 1.54
103.0543 C8H7+ 1 103.0542 0.42
105.0699 C8H9+ 1 105.0699 0.51
106.0778 C8H10+ 1 106.0777 1.4
107.0857 C8H11+ 1 107.0855 1.8
116.0618 C9H8+ 1 116.0621 -2.51
117.0573 C8H7N+ 1 117.0573 0.08
118.0652 C8H8N+ 1 118.0651 0.8
119.0855 C9H11+ 1 119.0855 -0.06
120.0807 C8H10N+ 1 120.0808 -0.71
121.0646 C8H9O+ 1 121.0648 -1.42
121.1012 C9H13+ 1 121.1012 0.36
122.0968 C8H12N+ 1 122.0964 2.74
123.0807 C8H11O+ 2 123.0804 1.69
131.0731 C9H9N+ 1 131.073 0.83
131.0856 C10H11+ 1 131.0855 0.71
132.0809 C9H10N+ 1 132.0808 0.64
133.0887 C9H11N+ 1 133.0886 0.37
134.0965 C9H12N+ 1 134.0964 0.18
144.0806 C10H10N+ 1 144.0808 -1.43
146.0964 C10H12N+ 1 146.0964 0.03
147.0672 C9H9NO+ 1 147.0679 -4.59
147.1039 C10H13N+ 1 147.1043 -2.11
148.1122 C10H14N+ 1 148.1121 0.7
153.0465 C9H10Cl+ 1 153.0466 -0.36
174.0914 C11H12NO+ 1 174.0913 0.57
224.0832 C12H15ClNO+ 1 224.0837 -2.13
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
76.9789 133730.2 29
77.0386 55057.4 12
79.0543 184921.5 40
91.0542 104726.6 22
93.07 22703.8 4
103.0543 99173 21
105.0699 1005832.8 220
106.0778 36950.6 8
107.0857 56071.1 12
116.0618 21134.4 4
117.0573 17841.6 3
118.0652 198793.1 43
119.0855 93771.6 20
120.0807 96313.6 21
121.0646 94931.4 20
121.1012 17953 3
122.0968 27271.8 5
123.0807 18074.8 3
131.0731 141165.3 30
131.0856 95754.7 21
132.0809 907785.8 199
133.0887 383889 84
134.0965 39762.7 8
144.0806 38502.5 8
146.0964 174723.1 38
147.0672 25044.7 5
147.1039 57934.7 12
148.1122 4552323.7 999
153.0465 19495.8 4
174.0914 128894.3 28
224.0832 593332.2 130
//
