MassBank Record: MSBNK-Eawag-EA276102
ACCESSION: MSBNK-Eawag-EA276102
RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 15%; 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 2761
CH$NAME: Dimethoate
CH$NAME: 2-(dimethoxyphosphinothioylthio)-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H12NO3PS2
CH$EXACT_MASS: 228.9996
CH$SMILES: P(SCC(NC)=O)(OC)(OC)=S
CH$IUPAC: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
CH$LINK: CAS
60-51-5
CH$LINK: CHEBI
34714
CH$LINK: KEGG
C14326
CH$LINK: PUBCHEM
CID:3082
CH$LINK: INCHIKEY
MCWXGJITAZMZEV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2973
CH$LINK: COMPTOX
DTXSID7020479
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 5.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 230.007
MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069
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: splash10-0002-0920000000-907d3f6348de19c16822
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0104 C2H5S+ 1 61.0106 -4.06
78.9947 CH4O2P+ 1 78.9943 4.02
88.0215 C3H6NS+ 1 88.0215 -0.3
119.9938 C3H6NS2+ 1 119.9936 1.69
124.982 C2H6O2PS+ 1 124.9821 -0.59
142.9925 C2H8O3PS+ 1 142.9926 -0.62
156.9541 C2H6O2PS2+ 1 156.9541 -0.16
170.9697 C3H8O2PS2+ 1 170.9698 -0.67
197.9807 C4H9NO2PS2+ 1 197.9807 -0.02
198.9646 C4H8O3PS2+ 1 198.9647 -0.35
230.0067 C5H13NO3PS2+ 1 230.0069 -0.95
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
61.0104 65305 1
78.9947 42714.1 1
88.0215 3404868 85
119.9938 47636 1
124.982 2990683.4 75
142.9925 1222698.8 30
156.9541 507593.1 12
170.9697 15233776.5 384
197.9807 1452327.3 36
198.9646 39574421.8 999
230.0067 13910622.3 351
//