ACCESSION: MSBNK-Eawag-EA253505
RECORD_TITLE: Dimethachlor ESA; 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 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 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 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-b148d6faa90930355ec2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -0.53
68.0495 C4H6N+ 1 68.0495 0.8
91.0538 C7H7+ 1 91.0542 -4.47
105.0699 C8H9+ 1 105.0699 -0.25
107.0857 C8H11+ 1 107.0855 1.62
118.0646 C8H8N+ 1 118.0651 -4.28
119.0853 C9H11+ 1 119.0855 -1.9
120.0808 C8H10N+ 1 120.0808 0.2
121.0889 C8H11N+ 1 121.0886 2.47
122.0966 C8H12N+ 1 122.0964 1.59
129.0692 C10H9+ 1 129.0699 -4.93
130.078 C10H10+ 1 130.0777 1.99
131.0729 C9H9N+ 1 131.073 -0.08
131.0857 C10H11+ 1 131.0855 1.4
132.0809 C9H10N+ 1 132.0808 1.09
133.0885 C9H11N+ 1 133.0886 -0.98
134.0964 C9H12N+ 1 134.0964 -0.12
144.081 C10H10N+ 1 144.0808 1.76
145.0887 C10H11N+ 1 145.0886 0.55
146.0965 C10H12N+ 1 146.0964 0.78
147.1043 C10H13N+ 1 147.1043 0.47
148.1121 C10H14N+ 1 148.1121 0.03
158.0964 C11H12N+ 1 158.0964 -0.35
159.1043 C11H13N+ 1 159.1043 0.25
160.1122 C11H14N+ 1 160.1121 0.65
174.0915 C11H12NO+ 1 174.0913 1.09
176.1067 C11H14NO+ 1 176.107 -1.48
188.1067 C12H14NO+ 1 188.107 -1.81
189.1148 C12H15NO+ 1 189.1148 -0.03
190.1228 C12H16NO+ 1 190.1226 1.05
204.102 C12H14NO2+ 1 204.1019 0.27
206.1176 C12H16NO2+ 1 206.1176 0.27
252.0691 C12H14NO3S+ 1 252.0689 0.67
270.0804 C12H16NO4S+ 1 270.0795 3.46
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
59.0491 10889.6 1
68.0495 208278.1 29
91.0538 10487.6 1
105.0699 68844.4 9
107.0857 20401.5 2
118.0646 19919.9 2
119.0853 26467.2 3
120.0808 18583.4 2
121.0889 17039.8 2
122.0966 12507.2 1
129.0692 8886.9 1
130.078 38936.4 5
131.0729 73790.6 10
131.0857 45249.3 6
132.0809 5861424.4 819
133.0885 49218.2 6
134.0964 32890.5 4
144.081 61064.5 8
145.0887 132525.3 18
146.0965 1394431.3 195
147.1043 2928340.4 409
148.1121 962936 134
158.0964 75347.4 10
159.1043 266459.7 37
160.1122 54432.8 7
174.0915 7141338.5 999
176.1067 12602.3 1
188.1067 25676.1 3
189.1148 118038.9 16
190.1228 33408.4 4
204.102 113931.5 15
206.1176 156288 21
252.0691 40104.9 5
270.0804 847911.3 118
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