ACCESSION: MSBNK-Eawag-EA253507
RECORD_TITLE: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-001i-0900000000-72929077a49ea5c6b7c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0493 C3H7O+ 1 59.0491 2.86
68.0495 C4H6N+ 1 68.0495 1.09
77.0385 C6H5+ 1 77.0386 -1.38
79.0543 C6H7+ 1 79.0542 0.93
91.0543 C7H7+ 1 91.0542 0.59
103.0543 C8H7+ 1 103.0542 0.61
105.07 C8H9+ 1 105.0699 0.98
106.0653 C7H8N+ 1 106.0651 1.45
106.0777 C8H10+ 1 106.0777 0.17
107.0728 C7H9N+ 1 107.073 -1.22
107.0859 C8H11+ 1 107.0855 3.58
115.0541 C9H7+ 1 115.0542 -1.1
117.0574 C8H7N+ 1 117.0573 0.76
118.0652 C8H8N+ 1 118.0651 0.71
119.0855 C9H11+ 1 119.0855 -0.31
120.0807 C8H10N+ 1 120.0808 -0.21
121.0888 C8H11N+ 1 121.0886 1.48
123.0809 C8H11O+ 1 123.0804 3.97
129.0698 C10H9+ 1 129.0699 -0.36
130.0652 C9H8N+ 1 130.0651 0.8
130.0773 C10H10+ 1 130.0777 -3.17
131.0731 C9H9N+ 1 131.073 0.91
132.0808 C9H10N+ 1 132.0808 0.41
133.076 C8H9N2+ 1 133.076 -0.26
133.0886 C9H11N+ 1 133.0886 0.22
134.0964 C9H12N+ 1 134.0964 -0.19
144.0808 C10H10N+ 1 144.0808 0.52
145.0888 C10H11N+ 1 145.0886 1.03
146.0966 C10H12N+ 1 146.0964 1.06
147.1041 C10H13N+ 1 147.1043 -0.96
148.1121 C10H14N+ 1 148.1121 -0.04
156.0802 C11H10N+ 1 156.0808 -3.56
158.0965 C11H12N+ 1 158.0964 0.22
159.1043 C11H13N+ 1 159.1043 0.18
160.1118 C11H14N+ 1 160.1121 -1.47
174.0914 C11H12NO+ 1 174.0913 0.17
270.097 C12H16NO6+ 1 270.0972 -0.94
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
59.0493 9849.8 1
68.0495 119531.7 16
77.0385 46351.2 6
79.0543 132720.3 18
91.0543 92366.5 12
103.0543 108577.5 15
105.07 1519936.8 210
106.0653 28285.9 3
106.0777 29196.5 4
107.0728 8726 1
107.0859 14829.4 2
115.0541 42857.6 5
117.0574 684208.7 94
118.0652 115428.5 15
119.0855 55989.6 7
120.0807 83078.1 11
121.0888 46554 6
123.0809 7699.6 1
129.0698 72575.3 10
130.0652 176188.3 24
130.0773 19429.7 2
131.0731 1696651.6 234
132.0808 7215738.1 999
133.076 78861.5 10
133.0886 112675.7 15
134.0964 64858.7 8
144.0808 333453.4 46
145.0888 94772.7 13
146.0966 4030843.6 558
147.1041 85283.3 11
148.1121 239504.6 33
156.0802 13464.7 1
158.0965 325279 45
159.1043 55442.4 7
160.1118 8927.8 1
174.0914 1759113.7 243
270.097 20721.2 2
//
