ACCESSION: MSBNK-Eawag-EA253506
RECORD_TITLE: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0089-0900000000-b80c7c5d25e68c87b4db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 0.83
68.0495 C4H6N+ 1 68.0495 0.21
79.0543 C6H7+ 1 79.0542 0.8
85.0524 C4H7NO+ 1 85.0522 1.7
91.0543 C7H7+ 1 91.0542 1.35
103.0541 C8H7+ 1 103.0542 -1.52
105.0699 C8H9+ 1 105.0699 0.32
106.0775 C8H10+ 1 106.0777 -2.28
107.0854 C8H11+ 1 107.0855 -1.56
117.0573 C8H7N+ 1 117.0573 -0.09
118.0652 C8H8N+ 1 118.0651 0.54
119.0855 C9H11+ 1 119.0855 -0.39
120.0808 C8H10N+ 1 120.0808 0.2
121.0886 C8H11N+ 1 121.0886 0.08
122.0964 C8H12N+ 1 122.0964 -0.62
129.0699 C10H9+ 1 129.0699 0.03
130.0649 C9H8N+ 1 130.0651 -1.43
130.0782 C10H10+ 1 130.0777 3.83
131.073 C9H9N+ 1 131.073 0.22
131.0854 C10H11+ 1 131.0855 -1.12
132.0808 C9H10N+ 1 132.0808 0.11
133.0759 C8H9N2+ 1 133.076 -1.16
133.0885 C9H11N+ 1 133.0886 -0.68
134.0962 C9H12N+ 1 134.0964 -1.91
144.0807 C10H10N+ 1 144.0808 -0.18
145.0886 C10H11N+ 1 145.0886 0.2
146.0966 C10H12N+ 1 146.0964 0.85
147.1042 C10H13N+ 1 147.1043 -0.14
148.112 C10H14N+ 1 148.1121 -0.31
156.0807 C11H10N+ 2 156.0808 -0.55
158.0964 C11H12N+ 1 158.0964 -0.29
159.1042 C11H13N+ 1 159.1043 -0.51
160.0755 C10H10NO+ 1 160.0757 -1.19
160.1116 C11H14N+ 1 160.1121 -3.03
174.0915 C11H12NO+ 1 174.0913 0.8
176.107 C11H14NO+ 1 176.107 -0.23
188.1071 C12H14NO+ 1 188.107 0.64
204.1017 C12H14NO2+ 1 204.1019 -0.96
206.1181 C12H16NO2+ 1 206.1176 2.45
270.0967 C12H16NO6+ 1 270.0972 -1.94
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
59.0492 13835.1 1
68.0495 193917.3 23
79.0543 30616.9 3
85.0524 9276.8 1
91.0543 35453.9 4
103.0541 35263.5 4
105.0699 575320.8 69
106.0775 25974.1 3
107.0854 32028 3
117.0573 110157.6 13
118.0652 79460.3 9
119.0855 62338.5 7
120.0808 69189.9 8
121.0886 46138 5
122.0964 8276.4 1
129.0699 31331.6 3
130.0649 36719.1 4
130.0782 33348.5 4
131.073 533361.9 64
131.0854 42609.4 5
132.0808 8260640.2 999
133.0759 42567 5
133.0885 103643.4 12
134.0962 61139.6 7
144.0807 210622.8 25
145.0886 140668.3 17
146.0966 3691419 446
147.1042 639258.2 77
148.112 637779.6 77
156.0807 11426.5 1
158.0964 222019.6 26
159.1042 182999.1 22
160.0755 14687.3 1
160.1116 18170.4 2
174.0915 5058794.2 611
176.107 21417.5 2
188.1071 26083.3 3
204.1017 54077.1 6
206.1181 26686.5 3
270.0967 38382.2 4
//
