ACCESSION: MSBNK-Eawag-EA253513
RECORD_TITLE: Dimethachlor ESA; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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-0900000000-07bf197328b2d7285552
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 0.15
68.0495 C4H6N+ 1 68.0495 0.65
77.0386 C6H5+ 1 77.0386 0.3
79.0542 C6H7+ 1 79.0542 0.3
91.0543 C7H7+ 1 91.0542 0.37
103.0542 C8H7+ 1 103.0542 0.13
105.07 C8H9+ 1 105.0699 0.7
106.0653 C7H8N+ 1 106.0651 1.83
106.0777 C8H10+ 1 106.0777 0.17
107.073 C7H9N+ 1 107.073 0.65
107.0857 C8H11+ 1 107.0855 1.24
115.0543 C9H7+ 1 115.0542 0.99
117.0573 C8H7N+ 1 117.0573 0.17
118.0652 C8H8N+ 1 118.0651 0.21
119.0856 C9H11+ 1 119.0855 0.36
120.0808 C8H10N+ 1 120.0808 -0.13
121.0886 C8H11N+ 1 121.0886 0.16
123.0802 C8H11O+ 1 123.0804 -2.12
129.07 C10H9+ 1 129.0699 0.65
130.0651 C9H8N+ 1 130.0651 -0.12
130.0774 C10H10+ 1 130.0777 -2.09
131.073 C9H9N+ 1 131.073 0.6
132.0808 C9H10N+ 1 132.0808 -0.04
133.076 C8H9N2+ 1 133.076 -0.26
133.0885 C9H11N+ 1 133.0886 -0.53
134.0964 C9H12N+ 1 134.0964 -0.19
144.0808 C10H10N+ 1 144.0808 0.24
145.0886 C10H11N+ 1 145.0886 -0.01
146.0965 C10H12N+ 1 146.0964 0.23
147.1043 C10H13N+ 1 147.1043 0.13
148.112 C10H14N+ 1 148.1121 -0.31
156.0808 C11H10N+ 2 156.0808 0.16
158.0964 C11H12N+ 1 158.0964 -0.23
159.1043 C11H13N+ 1 159.1043 0.5
174.0914 C11H12NO+ 1 174.0913 0.34
188.1074 C12H14NO+ 1 188.107 2.02
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
59.0491 8511.5 1
68.0495 93070.2 18
77.0386 29237.4 5
79.0542 80708.2 16
91.0543 56218.7 11
103.0542 84575.4 17
105.07 989931.9 201
106.0653 15978.5 3
106.0777 19593.5 3
107.073 5121.2 1
107.0857 14139 2
115.0543 16701.9 3
117.0573 438504.8 89
118.0652 89039.3 18
119.0856 50566.3 10
120.0808 74236.4 15
121.0886 38127.6 7
123.0802 5006.1 1
129.07 40511 8
130.0651 125489.5 25
130.0774 12213.5 2
131.073 1186194.3 241
132.0808 4910657.8 999
133.076 59476.2 12
133.0885 71081.3 14
134.0964 54718 11
144.0808 221887.4 45
145.0886 71268.6 14
146.0965 2701929.9 549
147.1043 52314.3 10
148.112 162978.9 33
156.0808 10609.1 2
158.0964 204830.8 41
159.1043 41901.7 8
174.0914 1193815.3 242
188.1074 9011.5 1
//
