ACCESSION: MSBNK-Eawag-EA253605
RECORD_TITLE: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-001j-0910000000-9f30743ae424973c23c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 1.6
79.0543 C6H7+ 1 79.0542 1.43
91.0542 C7H7+ 1 91.0542 0.15
93.07 C7H9+ 1 93.0699 1.65
103.0543 C8H7+ 1 103.0542 1.1
105.07 C8H9+ 1 105.0699 0.79
106.0778 C8H10+ 1 106.0777 0.55
107.0856 C8H11+ 1 107.0855 0.59
116.0617 C9H8+ 1 116.0621 -2.86
117.0574 C8H7N+ 1 117.0573 0.51
118.0652 C8H8N+ 1 118.0651 0.46
119.049 C8H7O+ 1 119.0491 -0.77
119.0602 C7H7N2+ 1 119.0604 -1.8
119.0856 C9H11+ 1 119.0855 0.45
120.0808 C8H10N+ 1 120.0808 0.12
121.0649 C8H9O+ 1 121.0648 0.57
121.0886 C8H11N+ 1 121.0886 0.24
121.1012 C9H13+ 1 121.1012 0.27
129.0699 C10H9+ 1 129.0699 0.26
130.0651 C9H8N+ 1 130.0651 0.11
131.073 C9H9N+ 1 131.073 0.6
131.0858 C10H11+ 1 131.0855 1.78
132.0808 C9H10N+ 1 132.0808 0.34
133.0528 C8H7NO+ 1 133.0522 4.09
133.0762 C8H9N2+ 1 133.076 1.47
133.0886 C9H11N+ 1 133.0886 0.07
134.0965 C9H12N+ 1 134.0964 0.4
143.0725 C10H9N+ 1 143.073 -3.22
146.0965 C10H12N+ 1 146.0964 0.58
147.1048 C10H13N+ 1 147.1043 3.8
148.0758 C9H10NO+ 1 148.0757 0.47
148.1121 C10H14N+ 1 148.1121 0.23
149.0599 C9H9O2+ 1 149.0597 1.03
158.0964 C11H12N+ 1 158.0964 -0.23
174.0913 C11H12NO+ 1 174.0913 -0.17
176.107 C11H14NO+ 1 176.107 0.11
178.1229 C11H16NO+ 1 178.1226 1.57
192.102 C11H14NO2+ 1 192.1019 0.6
220.0969 C12H14NO3+ 1 220.0968 0.55
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
77.0387 21842.5 3
79.0543 188861.5 32
91.0542 434330.7 75
93.07 45757.4 7
103.0543 208642 36
105.07 2608510.8 452
106.0778 428023.4 74
107.0856 1147932.9 199
116.0617 48593.6 8
117.0574 729423.7 126
118.0652 1012321.6 175
119.049 21405.9 3
119.0602 56877.5 9
119.0856 180174.9 31
120.0808 478596 83
121.0649 62388 10
121.0886 46817.8 8
121.1012 60948.8 10
129.0699 75504 13
130.0651 226865.8 39
131.073 1509825.3 261
131.0858 188485.8 32
132.0808 5759375.6 999
133.0528 91690 15
133.0762 116089.4 20
133.0886 1402409.5 243
134.0965 46023.3 7
143.0725 50655.2 8
146.0965 1456056.5 252
147.1048 64800 11
148.0758 456439.4 79
148.1121 5022554.8 871
149.0599 76205.2 13
158.0964 97604.6 16
174.0913 106316.9 18
176.107 567050.6 98
178.1229 95581.8 16
192.102 125234.8 21
220.0969 3572607.3 619
//
