ACCESSION: MSBNK-Eawag-EA253606
RECORD_TITLE: Dimethachlor OXA; 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 2536
CH$NAME: Dimethachlor OXA
CH$NAME: 2-[(2,6-dimethylphenyl)(2-methoxyethyl)amino]-2-oxo-acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H17NO4
CH$EXACT_MASS: 251.1158
CH$SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
CH$LINK: CAS
1086384-49-7
CH$LINK: INCHIKEY
MHGMSAFPNAKIRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28290253
CH$LINK: COMPTOX
DTXSID80891458
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 252.1226
MS$FOCUSED_ION: PRECURSOR_M/Z 252.123
MS$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$SPLASH: splash10-053r-0900000000-de2f6fd51cd5a82711bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.08
79.0543 C6H7+ 1 79.0542 0.55
91.0543 C7H7+ 1 91.0542 0.59
93.07 C7H9+ 1 93.0699 0.89
95.049 C6H7O+ 1 95.0491 -0.96
103.0543 C8H7+ 1 103.0542 0.81
105.07 C8H9+ 1 105.0699 0.79
106.0777 C8H10+ 1 106.0777 0.27
107.0729 C7H9N+ 1 107.073 -0.38
107.0855 C8H11+ 1 107.0855 0.22
115.0542 C9H7+ 1 115.0542 -0.49
116.0622 C9H8+ 1 116.0621 0.85
117.0573 C8H7N+ 1 117.0573 0.42
118.0652 C8H8N+ 1 118.0651 0.46
119.0497 C8H7O+ 1 119.0491 4.36
119.0604 C7H7N2+ 1 119.0604 0.55
119.0855 C9H11+ 1 119.0855 -0.14
120.0808 C8H10N+ 1 120.0808 0.2
121.0647 C8H9O+ 1 121.0648 -0.59
121.0889 C8H11N+ 1 121.0886 2.14
121.1015 C9H13+ 1 121.1012 2.42
123.0806 C8H11O+ 1 123.0804 1.45
129.0698 C10H9+ 1 129.0699 -0.28
130.0652 C9H8N+ 1 130.0651 0.88
131.073 C9H9N+ 1 131.073 0.68
131.0855 C10H11+ 1 131.0855 -0.51
132.0808 C9H10N+ 1 132.0808 0.34
133.0524 C8H7NO+ 1 133.0522 1.61
133.0759 C8H9N2+ 1 133.076 -1.09
133.0886 C9H11N+ 1 133.0886 0.14
134.0965 C9H12N+ 1 134.0964 0.18
143.0728 C10H9N+ 1 143.073 -0.77
144.0804 C10H10N+ 1 144.0808 -2.4
146.0603 C9H8NO+ 1 146.06 1.78
146.0965 C10H12N+ 1 146.0964 0.37
148.0757 C9H10NO+ 1 148.0757 0.4
148.1121 C10H14N+ 1 148.1121 0.23
149.0596 C9H9O2+ 1 149.0597 -0.44
158.0963 C11H12N+ 1 158.0964 -0.8
174.0916 C11H12NO+ 1 174.0913 1.72
176.1075 C11H14NO+ 1 176.107 2.61
220.0973 C12H14NO3+ 1 220.0968 2.32
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
77.0387 198903.6 48
79.0543 611694.6 150
91.0543 928603.6 228
93.07 103366.9 25
95.049 30513.7 7
103.0543 626827.1 154
105.07 3988204.8 980
106.0777 557878.2 137
107.0729 63398.3 15
107.0855 601915.4 147
115.0542 31585.8 7
116.0622 66943.4 16
117.0573 1634863.3 401
118.0652 1650902.7 405
119.0497 25305.6 6
119.0604 111983.7 27
119.0855 218486.3 53
120.0808 552700.9 135
121.0647 99707.4 24
121.0889 72335.6 17
121.1015 44267.6 10
123.0806 23561.1 5
129.0698 66127.7 16
130.0652 557661.1 137
131.073 1954636.8 480
131.0855 122461.7 30
132.0808 4065023.5 999
133.0524 138369.9 34
133.0759 87713.3 21
133.0886 1169025.9 287
134.0965 46897.9 11
143.0728 58391.7 14
144.0804 25404.3 6
146.0603 49012.8 12
146.0965 632092.2 155
148.0757 198685 48
148.1121 1987820.1 488
149.0596 53143.1 13
158.0963 38117.6 9
174.0916 43416.3 10
176.1075 115229.9 28
220.0973 265163.5 65
//
