MassBank Record: MSBNK-Eawag-EQ01137102
ACCESSION: MSBNK-Eawag-EQ01137102
RECORD_TITLE: Formothion; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11371
CH$NAME: Formothion
CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-formyl-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H12NO4PS2
CH$EXACT_MASS: 256.9945
CH$SMILES: CN(C=O)C(=O)CSP(=S)(OC)OC
CH$IUPAC: InChI=1S/C6H12NO4PS2/c1-7(5-8)6(9)4-14-12(13,10-2)11-3/h5H,4H2,1-3H3
CH$LINK: CAS
2540-82-1
CH$LINK: CHEBI
82126
CH$LINK: KEGG
C18988
CH$LINK: PUBCHEM
CID:17345
CH$LINK: INCHIKEY
AIKKULXCBHRFOS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
16412
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-284
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 5.214 min
MS$FOCUSED_ION: BASE_PEAK 198.9647
MS$FOCUSED_ION: PRECURSOR_M/Z 258.0018
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-00di-0900000000-9db7a8da3c6dc8b8ac2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0443 C2H6NO+ 1 60.0444 -0.8
88.0216 C3H6NS+ 1 88.0215 0.06
100.0393 C4H6NO2+ 1 100.0393 0.13
116.0165 C4H6NOS+ 1 116.0165 0.72
124.9821 C2H6O2PS+ 1 124.9821 0.25
142.9927 C2H8O3PS+ 1 142.9926 0.61
156.9542 C2H6O2PS2+ 1 156.9541 0.29
157.0083 C3H10O3PS+ 1 157.0083 0.06
170.9698 C3H8O2PS2+ 1 170.9698 0.04
184.9492 C3H6O3PS2+ 1 184.949 0.8
198.9648 C4H8O3PS2+ 1 198.9647 0.35
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
60.0443 20803.4 4
88.0216 162346.2 37
100.0393 1388615.8 319
116.0165 348086.4 80
124.9821 1926559.2 443
142.9927 917401.1 211
156.9542 468189.4 107
157.0083 121155.4 27
170.9698 4335271.5 999
184.9492 169507.9 39
198.9648 2422158.2 558
//