ACCESSION: MSBNK-Eawag-EQ01137106
RECORD_TITLE: Formothion; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00fu-7900000000-b42eee2d29e2d42d6939
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.75
  60.0443 C2H6NO+ 1 60.0444 -2.26
  62.0184 C2H6S+ 1 62.0185 -0.61
  62.9993 CH4OP+ 1 62.9994 -1.49
  78.9943 CH4O2P+ 1 78.9943 -0.4
  88.0214 C3H6NS+ 1 88.0215 -2.19
  93.0099 C2H6O2P+ 1 93.01 -0.63
  100.0393 C4H6NO2+ 1 100.0393 0.29
  110.9666 CH4O2PS+ 1 110.9664 2.08
  124.982 C2H6O2PS+ 1 124.9821 -0.24
  127.0155 C2H8O4P+ 1 127.0155 0.49
  128.9769 CH6O3PS+ 1 128.977 -0.32
  142.9926 C2H8O3PS+ 1 142.9926 -0.14
  156.9539 C2H6O2PS2+ 1 156.9541 -1.75
  157.0082 C3H10O3PS+ 1 157.0083 -0.23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.0491 13892.2 8
  60.0443 27042.2 16
  62.0184 221271 135
  62.9993 114094.5 69
  78.9943 1384167.9 847
  88.0214 64762.6 39
  93.0099 613283.9 375
  100.0393 58925.6 36
  110.9666 88111 53
  124.982 1631251.9 999
  127.0155 30308.1 18
  128.9769 79262.6 48
  142.9926 871695.8 533
  156.9539 77269.3 47
  157.0082 102238.4 62
//