ACCESSION: MSBNK-Eawag-EA070707
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0532-1900000000-fd35b987df0b9203116c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.9952 C2H3ClN+ 1 75.9949 4.96
76.9789 C2H2ClO+ 1 76.9789 0.8
77.0386 C6H5+ 1 77.0386 0.82
79.0543 C6H7+ 1 79.0542 0.67
91.0543 C7H7+ 1 91.0542 0.48
93.07 C7H9+ 1 93.0699 1.11
95.0494 C6H7O+ 2 95.0491 2.3
103.0543 C8H7+ 1 103.0542 0.91
105.0699 C8H9+ 1 105.0699 0.51
106.0776 C8H10+ 1 106.0777 -0.58
107.0728 C7H9N+ 1 107.073 -1.22
107.0856 C8H11+ 1 107.0855 0.59
115.0547 C9H7+ 1 115.0542 4.55
116.0622 C9H8+ 1 116.0621 1.54
117.0575 C8H7N+ 1 117.0573 1.28
117.0698 C9H9+ 1 117.0699 -0.83
118.0652 C8H8N+ 1 118.0651 0.21
119.0724 C8H9N+ 1 119.073 -4.54
119.0856 C9H11+ 1 119.0855 0.78
120.0808 C8H10N+ 1 120.0808 0.2
121.0647 C8H9O+ 2 121.0648 -0.67
121.0887 C8H11N+ 1 121.0886 1.07
122.0965 C8H12N+ 1 122.0964 0.2
129.0697 C10H9+ 1 129.0699 -1.45
130.0651 C9H8N+ 1 130.0651 -0.35
131.073 C9H9N+ 1 131.073 0.15
131.0855 C10H11+ 1 131.0855 0.02
132.0809 C9H10N+ 1 132.0808 0.64
133.0887 C9H11N+ 1 133.0886 0.37
134.0964 C9H12N+ 1 134.0964 -0.34
144.0805 C10H10N+ 1 144.0808 -1.91
145.0883 C10H11N+ 1 145.0886 -1.87
146.0965 C10H12N+ 1 146.0964 0.37
147.1042 C10H13N+ 1 147.1043 -0.69
148.1122 C10H14N+ 1 148.1121 0.7
174.0913 C11H12NO+ 1 174.0913 -0.4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
75.9952 11921.3 6
76.9789 108276.4 56
77.0386 213771.1 111
79.0543 525724.4 274
91.0543 192017.4 100
93.07 32312.1 16
95.0494 31749.8 16
103.0543 310237.9 161
105.0699 1481961.9 772
106.0776 89946.5 46
107.0728 30594.4 15
107.0856 44301 23
115.0547 16277.4 8
116.0622 39205.4 20
117.0575 124777.8 65
117.0698 10200.9 5
118.0652 383459.6 199
119.0724 27307.3 14
119.0856 77011.7 40
120.0808 145010.7 75
121.0647 55670.2 29
121.0887 15948 8
122.0965 41611 21
129.0697 12004.5 6
130.0651 55488.5 28
131.073 147327.8 76
131.0855 93186.5 48
132.0809 1069916.9 557
133.0887 443387.2 231
134.0964 43356.2 22
144.0805 44083.4 22
145.0883 11836.5 6
146.0965 253131.6 131
147.1042 22305.1 11
148.1122 1916701.1 999
174.0913 80751 42
//
