ACCESSION: MSBNK-Eawag-EA253604
RECORD_TITLE: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-00di-0790000000-9df279bc4baa14c4f23b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.054 C7H7+ 1 91.0542 -2.16
105.0699 C8H9+ 1 105.0699 0.22
106.0777 C8H10+ 1 106.0777 -0.39
107.0856 C8H11+ 1 107.0855 0.68
117.0574 C8H7N+ 1 117.0573 0.68
118.0651 C8H8N+ 1 118.0651 -0.47
119.0857 C9H11+ 1 119.0855 1.79
120.0808 C8H10N+ 1 120.0808 0.54
121.065 C8H9O+ 1 121.0648 1.89
130.0651 C9H8N+ 1 130.0651 0.19
131.0731 C9H9N+ 1 131.073 0.83
131.0858 C10H11+ 1 131.0855 2.08
132.0808 C9H10N+ 1 132.0808 0.11
133.0757 C8H9N2+ 1 133.076 -2.52
133.0886 C9H11N+ 1 133.0886 -0.01
146.0965 C10H12N+ 1 146.0964 0.3
148.0757 C9H10NO+ 1 148.0757 0.34
148.1121 C10H14N+ 1 148.1121 -0.04
158.0964 C11H12N+ 1 158.0964 0.03
164.1077 C10H14NO+ 1 164.107 4.08
174.0911 C11H12NO+ 1 174.0913 -1.21
176.107 C11H14NO+ 1 176.107 0.05
178.1226 C11H16NO+ 1 178.1226 -0.12
192.102 C11H14NO2+ 1 192.1019 0.39
196.0737 C10H12O4+ 1 196.073 3.62
206.1177 C12H16NO2+ 1 206.1176 0.51
220.0968 C12H14NO3+ 1 220.0968 0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
91.054 47227.7 2
105.0699 545856.4 28
106.0777 93667.1 4
107.0856 647182.2 33
117.0574 100803.1 5
118.0651 213156.8 11
119.0857 51043.3 2
120.0808 170966.4 8
121.065 22831.7 1
130.0651 69936.8 3
131.0731 413972.3 21
131.0858 80386.7 4
132.0808 3848743.3 199
133.0757 35842.2 1
133.0886 497284.3 25
146.0965 1747900.1 90
148.0757 408150.2 21
148.1121 4177134.7 216
158.0964 120010 6
164.1077 25263.3 1
174.0911 110077 5
176.107 1090851 56
178.1226 688858.8 35
192.102 215033.1 11
196.0737 25140.3 1
206.1177 151089.5 7
220.0968 19305119.9 999
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