ACCESSION: MSBNK-Eawag-EA253607
RECORD_TITLE: Dimethachlor OXA; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$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$SPLASH: splash10-05o0-1900000000-baa7ecf2ad653caedf6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.34
79.0543 C6H7+ 1 79.0542 0.55
91.0543 C7H7+ 1 91.0542 0.37
93.0697 C7H9+ 1 93.0699 -2.22
95.0493 C6H7O+ 1 95.0491 1.88
103.0543 C8H7+ 1 103.0542 1.1
104.0495 C7H6N+ 1 104.0495 0.52
104.0618 C8H8+ 1 104.0621 -2.61
105.045 C6H5N2+ 1 105.0447 2.81
105.07 C8H9+ 1 105.0699 0.89
106.0652 C7H8N+ 1 106.0651 0.51
106.0778 C8H10+ 1 106.0777 1.11
107.0734 C7H9N+ 1 107.073 4.57
107.0856 C8H11+ 1 107.0855 0.96
109.0645 C7H9O+ 1 109.0648 -2.95
115.0546 C9H7+ 1 115.0542 2.9
116.062 C9H8+ 1 116.0621 -0.62
117.0574 C8H7N+ 1 117.0573 0.51
118.0652 C8H8N+ 1 118.0651 0.46
119.0493 C8H7O+ 1 119.0491 1.59
119.0604 C7H7N2+ 1 119.0604 0.55
119.0854 C9H11+ 1 119.0855 -0.98
120.0808 C8H10N+ 1 120.0808 -0.05
121.0651 C8H9O+ 1 121.0648 2.22
121.0882 C8H11N+ 1 121.0886 -2.98
129.0698 C10H9+ 1 129.0699 -0.52
130.0652 C9H8N+ 1 130.0651 0.96
131.0731 C9H9N+ 1 131.073 0.83
132.0808 C9H10N+ 1 132.0808 0.34
133.0522 C8H7NO+ 1 133.0522 0.19
133.0763 C8H9N2+ 1 133.076 2.37
133.0886 C9H11N+ 1 133.0886 0.14
134.0967 C9H12N+ 1 134.0964 1.9
143.073 C10H9N+ 1 143.073 0.55
144.0804 C10H10N+ 1 144.0808 -2.89
146.0603 C9H8NO+ 1 146.06 1.85
146.0965 C10H12N+ 1 146.0964 0.78
148.076 C9H10NO+ 1 148.0757 2.16
148.1121 C10H14N+ 1 148.1121 0.43
149.0593 C9H9O2+ 1 149.0597 -2.39
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
77.0387 497614.4 154
79.0543 1135844.4 351
91.0543 1309296.5 405
93.0697 80915.6 25
95.0493 59046.8 18
103.0543 1066017.3 329
104.0495 35353.7 10
104.0618 18480.9 5
105.045 248995.6 77
105.07 3227364.8 999
106.0652 50857.7 15
106.0778 344366.1 106
107.0734 48603.1 15
107.0856 151853.9 47
109.0645 20070.2 6
115.0546 45233.5 14
116.062 77165 23
117.0574 1885054.7 583
118.0652 1549016 479
119.0493 30089.7 9
119.0604 110627.6 34
119.0854 94484.3 29
120.0808 357624.5 110
121.0651 49563.9 15
121.0882 48999.2 15
129.0698 42220.3 13
130.0652 939129.4 290
131.0731 1424719.9 441
132.0808 2294915.4 710
133.0522 111328.1 34
133.0763 41549.7 12
133.0886 476619.2 147
134.0967 17674.9 5
143.073 44204.8 13
144.0804 37600 11
146.0603 31415.4 9
146.0965 191230.7 59
148.076 43297.5 13
148.1121 426347.7 131
149.0593 27745.4 8
//
