ACCESSION: MSBNK-Eawag-EA253512
RECORD_TITLE: Dimethachlor ESA; 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 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 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: splash10-0089-0900000000-4f59fa0dafa9f32bc869
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 0.51
79.0542 C6H7+ 1 79.0542 -0.21
91.0543 C7H7+ 1 91.0542 0.7
103.0541 C8H7+ 1 103.0542 -1.03
105.0699 C8H9+ 1 105.0699 0.41
106.0777 C8H10+ 1 106.0777 0.45
107.0856 C8H11+ 1 107.0855 1.06
115.0542 C9H7+ 1 115.0542 0.12
117.0572 C8H7N+ 1 117.0573 -0.43
118.0652 C8H8N+ 1 118.0651 0.21
119.0855 C9H11+ 1 119.0855 -0.22
120.0808 C8H10N+ 1 120.0808 0.29
121.0886 C8H11N+ 1 121.0886 0.24
122.0964 C8H12N+ 1 122.0964 -0.54
129.0699 C10H9+ 1 129.0699 0.1
130.0652 C9H8N+ 1 130.0651 0.26
130.0777 C10H10+ 1 130.0777 -0.01
131.073 C9H9N+ 1 131.073 0.38
131.0856 C10H11+ 1 131.0855 0.41
132.0808 C9H10N+ 1 132.0808 0.18
133.076 C8H9N2+ 1 133.076 -0.49
133.0886 C9H11N+ 1 133.0886 -0.31
134.0964 C9H12N+ 1 134.0964 0.03
144.0808 C10H10N+ 1 144.0808 0.24
145.0886 C10H11N+ 1 145.0886 0.27
146.0965 C10H12N+ 1 146.0964 0.58
147.1043 C10H13N+ 1 147.1043 0.06
148.1121 C10H14N+ 1 148.1121 -0.11
156.0807 C11H10N+ 2 156.0808 -0.49
158.0964 C11H12N+ 1 158.0964 0.09
159.1043 C11H13N+ 1 159.1043 0.06
160.076 C10H10NO+ 1 160.0757 2.06
160.1121 C11H14N+ 1 160.1121 -0.1
174.0914 C11H12NO+ 1 174.0913 0.11
176.1072 C11H14NO+ 1 176.107 1.25
188.1071 C12H14NO+ 1 188.107 0.69
204.102 C12H14NO2+ 1 204.1019 0.37
206.1174 C12H16NO2+ 1 206.1176 -0.85
270.0787 C12H16NO4S+ 1 270.0795 -2.65
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
68.0495 135292 22
79.0542 20635.8 3
91.0543 20130.5 3
103.0541 14747.9 2
105.0699 375176.3 62
106.0777 10094.1 1
107.0856 25345.3 4
115.0542 7285.4 1
117.0572 71716.6 11
118.0652 47554.6 7
119.0855 46408.3 7
120.0808 51155.4 8
121.0886 31912.5 5
122.0964 8722.2 1
129.0699 24603.2 4
130.0652 27933.5 4
130.0777 16677.1 2
131.073 417257.6 69
131.0856 36562.6 6
132.0808 6040515.8 999
133.076 35573 5
133.0886 84306.1 13
134.0964 41927.6 6
144.0808 155539.7 25
145.0886 115604.3 19
146.0965 2626210.2 434
147.1043 498023.9 82
148.1121 483119.6 79
156.0807 11300.3 1
158.0964 175936.1 29
159.1043 124166.7 20
160.076 7817 1
160.1121 24504 4
174.0914 3521811.2 582
176.1072 14235.3 2
188.1071 10361.8 1
204.102 38066.1 6
206.1174 10138 1
270.0787 12135.5 2
//
