ACCESSION: MSBNK-Eawag-EA025909
RECORD_TITLE: Dimethenamid OXA; LC-ESI-ITFT; MS2; CE: 30%; 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 259
CH$NAME: Dimethenamid OXA
CH$NAME: [(2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino](oxo)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H17NO4S
CH$EXACT_MASS: 271.0878
CH$SMILES: S(C=C1C)C(C)=C1N(C(=O)C(=O)O)C(COC)C
CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
CH$LINK: CAS
380412-59-9
CH$LINK: INCHIKEY
HOYCASTVMCEOTP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28290255
CH$LINK: COMPTOX
DTXSID4037530
AC$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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 272.0948
MS$FOCUSED_ION: PRECURSOR_M/Z 272.0951
MS$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$SPLASH: splash10-0006-0090000000-96aced6275353ad02842
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 -0.02
111.0263 C6H7S+ 1 111.0263 -0.34
126.0372 C6H8NS+ 1 126.0372 0.34
128.0528 C6H10NS+ 1 128.0528 -0.76
129.0369 C6H9OS+ 1 129.0369 0.52
138.0372 C7H8NS+ 1 138.0372 0.31
151.0577 C9H11S+ 1 151.0576 0.74
152.053 C8H10NS+ 1 152.0528 0.88
154.0321 C7H8NOS+ 1 154.0321 0.12
156.048 C7H10NOS+ 1 156.0478 1.66
166.0684 C9H12NS+ 1 166.0685 -0.4
168.0841 C9H14NS+ 1 168.0841 -0.04
194.0632 C10H12NOS+ 1 194.0634 -1.09
196.0791 C10H14NOS+ 1 196.0791 0.25
198.0947 C10H16NOS+ 1 198.0947 -0.16
200.0375 C8H10NO3S+ 1 200.0376 -0.4
200.1104 C10H18NOS+ 1 200.1104 0.09
212.0739 C10H14NO2S+ 1 212.074 -0.26
226.0896 C11H16NO2S+ 1 226.0896 0.06
240.0687 C11H14NO3S+ 1 240.0689 -0.63
272.095 C12H18NO4S+ 1 272.0951 -0.24
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
73.0648 390461.4 14
111.0263 113400.5 4
126.0372 124883.3 4
128.0528 104853.5 3
129.0369 62390.9 2
138.0372 156392.6 5
151.0577 38949.5 1
152.053 37897 1
154.0321 244279.2 9
156.048 33575.5 1
166.0684 214692.4 8
168.0841 586598.4 22
194.0632 105914.1 4
196.0791 625800.9 23
198.0947 214670.6 8
200.0375 48494.5 1
200.1104 315617.8 11
212.0739 79861.7 3
226.0896 221646.1 8
240.0687 26422175.7 999
272.095 202844.6 7
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