ACCESSION: MSBNK-Eawag-EA253610
RECORD_TITLE: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE: 45%; 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 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 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$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$SPLASH: splash10-00di-0690000000-1aab3d26bc197ca42654
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.054 C6H7+ 1 79.0542 -2.87
91.0542 C7H7+ 1 91.0542 -0.18
103.0543 C8H7+ 1 103.0542 0.52
105.0699 C8H9+ 1 105.0699 0.41
106.0777 C8H10+ 1 106.0777 -0.49
107.0855 C8H11+ 1 107.0855 0.03
117.0574 C8H7N+ 1 117.0573 0.76
118.0651 C8H8N+ 1 118.0651 -0.22
119.0856 C9H11+ 1 119.0855 0.87
120.0807 C8H10N+ 1 120.0808 -0.38
121.0648 C8H9O+ 1 121.0648 0.32
130.0654 C9H8N+ 1 130.0651 2.26
131.073 C9H9N+ 1 131.073 0.22
131.0854 C10H11+ 1 131.0855 -0.81
132.0808 C9H10N+ 1 132.0808 0.34
133.0759 C8H9N2+ 1 133.076 -0.71
133.0886 C9H11N+ 1 133.0886 -0.31
134.0964 C9H12N+ 1 134.0964 -0.04
146.0965 C10H12N+ 1 146.0964 0.23
147.1042 C10H13N+ 1 147.1043 -0.62
148.0757 C9H10NO+ 1 148.0757 0.27
148.1121 C10H14N+ 1 148.1121 -0.11
158.0967 C11H12N+ 1 158.0964 1.86
164.1072 C10H14NO+ 1 164.107 1.03
174.0912 C11H12NO+ 1 174.0913 -0.63
176.107 C11H14NO+ 1 176.107 -0.06
178.1227 C11H16NO+ 1 178.1226 0.28
192.1019 C11H14NO2+ 1 192.1019 -0.29
206.1176 C12H16NO2+ 1 206.1176 0.41
220.0968 C12H14NO3+ 1 220.0968 -0.14
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
79.054 14611 1
91.0542 35080.3 2
103.0543 20871.1 1
105.0699 371485.7 26
106.0777 66172.8 4
107.0855 467902.9 33
117.0574 63847.5 4
118.0651 143586.4 10
119.0856 26935.8 1
120.0807 112740.5 8
121.0648 14862.3 1
130.0654 22089.9 1
131.073 265565.2 19
131.0854 60112.8 4
132.0808 2726161.2 195
133.0759 21890.5 1
133.0886 375073 26
134.0964 24201.9 1
146.0965 1229356.5 88
147.1042 39375.6 2
148.0757 241644.6 17
148.1121 2961589.6 212
158.0967 59673.7 4
164.1072 20162.2 1
174.0912 76998.3 5
176.107 769397.8 55
178.1227 462243.8 33
192.1019 120107.2 8
206.1176 128264.6 9
220.0968 13907952.3 999
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