ACCESSION: MSBNK-Eawag-EA253612
RECORD_TITLE: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-053r-0900000000-b23761964a8afcffcff6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.17
79.0542 C6H7+ 1 79.0542 -0.08
91.0542 C7H7+ 1 91.0542 -0.29
93.0698 C7H9+ 1 93.0699 -0.5
95.0488 C6H7O+ 1 95.0491 -3.38
103.0543 C8H7+ 1 103.0542 0.42
105.0699 C8H9+ 1 105.0699 0.22
106.0651 C7H8N+ 1 106.0651 -0.43
106.0777 C8H10+ 1 106.0777 -0.11
107.073 C7H9N+ 1 107.073 -0.01
107.0855 C8H11+ 1 107.0855 -0.06
115.0542 C9H7+ 1 115.0542 0.2
116.0621 C9H8+ 1 116.0621 0.67
117.0573 C8H7N+ 1 117.0573 -0.01
118.0651 C8H8N+ 1 118.0651 -0.39
119.0491 C8H7O+ 1 119.0491 -0.26
119.0603 C7H7N2+ 1 119.0604 -0.46
119.0856 C9H11+ 1 119.0855 0.36
120.0808 C8H10N+ 1 120.0808 -0.13
121.0648 C8H9O+ 1 121.0648 -0.34
121.0887 C8H11N+ 1 121.0886 0.41
129.07 C10H9+ 1 129.0699 0.72
130.0652 C9H8N+ 1 130.0651 0.26
131.073 C9H9N+ 1 131.073 0.07
132.0808 C9H10N+ 1 132.0808 -0.04
133.0523 C8H7NO+ 1 133.0522 0.49
133.076 C8H9N2+ 1 133.076 0.04
133.0885 C9H11N+ 1 133.0886 -0.38
134.0964 C9H12N+ 1 134.0964 -0.34
143.0728 C10H9N+ 1 143.073 -0.98
146.06 C9H8NO+ 1 146.06 -0.21
146.0964 C10H12N+ 1 146.0964 -0.04
148.0757 C9H10NO+ 1 148.0757 0
148.112 C10H14N+ 1 148.1121 -0.31
149.0597 C9H9O2+ 1 149.0597 -0.38
158.0965 C11H12N+ 1 158.0964 0.66
174.0908 C11H12NO+ 1 174.0913 -3.1
176.107 C11H14NO+ 1 176.107 -0.06
220.0968 C12H14NO3+ 1 220.0968 -0.23
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
77.0386 105553.1 38
79.0542 383120 140
91.0542 559165.1 204
93.0698 42136.1 15
95.0488 10692.3 3
103.0543 405627.2 148
105.0699 2656257.3 972
106.0651 20904.2 7
106.0777 336097.5 122
107.073 32157.6 11
107.0855 348177.7 127
115.0542 30241.7 11
116.0621 45948.3 16
117.0573 1105044.2 404
118.0651 1009059.1 369
119.0491 10920.4 3
119.0603 69708.6 25
119.0856 124548 45
120.0808 318915.1 116
121.0648 52291.8 19
121.0887 33000.3 12
129.07 35196.1 12
130.0652 378272.3 138
131.073 1324181.3 484
132.0808 2729828.5 999
133.0523 85761 31
133.076 60922.2 22
133.0885 809527.4 296
134.0964 30665.8 11
143.0728 41326.8 15
146.06 27190.8 9
146.0964 387708.6 141
148.0757 118626.4 43
148.112 1327460.7 485
149.0597 29512.9 10
158.0965 21586.2 7
174.0908 23462.3 8
176.107 62364 22
220.0968 188974.5 69
//
