ACCESSION: MSBNK-Eawag-EA253511
RECORD_TITLE: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE: 60%; 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 2535
CH$NAME: Dimethachlor ESA
CH$NAME: 2-[(2,6-dimethylphenyl)(2-methoxyethyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H19NO5S
CH$EXACT_MASS: 301.0984
CH$SMILES: CC1=C(N(C(CS(O)(=O)=O)=O)CCOC)C(C)=CC=C1
CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
CH$LINK: INCHIKEY
RVSCDWJKJDBFRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28290251
CH$LINK: COMPTOX
DTXSID20891457
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 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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 302.1064
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1057
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: splash10-00ea-0900000000-c6cacce96bb6662b5c22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 0.51
105.0699 C8H9+ 1 105.0699 0.41
107.0857 C8H11+ 1 107.0855 1.15
117.057 C8H7N+ 1 117.0573 -2.23
118.0652 C8H8N+ 1 118.0651 0.8
119.0856 C9H11+ 1 119.0855 0.78
120.0808 C8H10N+ 1 120.0808 0.29
121.0886 C8H11N+ 1 121.0886 0.16
129.0698 C10H9+ 1 129.0699 -0.67
130.065 C9H8N+ 1 130.0651 -1.04
130.0777 C10H10+ 1 130.0777 0.14
131.073 C9H9N+ 1 131.073 0.68
131.0857 C10H11+ 1 131.0855 1.32
132.0808 C9H10N+ 1 132.0808 0.26
133.0885 C9H11N+ 1 133.0886 -0.61
134.0964 C9H12N+ 1 134.0964 0.03
144.0808 C10H10N+ 1 144.0808 0.45
145.0886 C10H11N+ 1 145.0886 0.06
146.0965 C10H12N+ 1 146.0964 0.64
147.1044 C10H13N+ 1 147.1043 0.81
148.1121 C10H14N+ 1 148.1121 0.1
158.0965 C11H12N+ 1 158.0964 0.28
159.1043 C11H13N+ 1 159.1043 0.06
160.1121 C11H14N+ 1 160.1121 0.4
174.0913 C11H12NO+ 1 174.0913 -0.12
176.1076 C11H14NO+ 1 176.107 3.35
188.107 C12H14NO+ 1 188.107 -0.16
189.1149 C12H15NO+ 1 189.1148 0.34
190.1227 C12H16NO+ 1 190.1226 0.26
204.1019 C12H14NO2+ 1 204.1019 0.17
206.1176 C12H16NO2+ 1 206.1176 0.12
252.0689 C12H14NO3S+ 1 252.0689 -0.12
270.0796 C12H16NO4S+ 1 270.0795 0.68
270.098 C12H16NO6+ 1 270.0972 2.87
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
68.0495 183517.9 30
105.0699 72280.9 12
107.0857 16367.7 2
117.057 8762.7 1
118.0652 17855.5 2
119.0856 19051.4 3
120.0808 28162.2 4
121.0886 26126.9 4
129.0698 7475.9 1
130.065 7555.5 1
130.0777 42794.1 7
131.073 65963.2 11
131.0857 33462.7 5
132.0808 4994043.2 836
133.0885 32048 5
134.0964 25969.8 4
144.0808 54418.5 9
145.0886 117512.5 19
146.0965 1148164.7 192
147.1044 2457078 411
148.1121 841897.2 141
158.0965 63778.4 10
159.1043 219227.4 36
160.1121 47452 7
174.0913 5964222.4 999
176.1076 6012.2 1
188.107 20544.7 3
189.1149 103368.2 17
190.1227 24582.1 4
204.1019 99680.7 16
206.1176 122370.5 20
252.0689 35851 6
270.0796 680538.5 113
270.098 64946.8 10
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