ACCESSION: MSBNK-Eawag-EQ01132303
RECORD_TITLE: Vamidothion; LC-ESI-QFT; MS2; CE: 45%; 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 11323

CH$NAME: Vamidothion
CH$NAME: 2-(2-dimethoxyphosphorylsulfanylethylsulfanyl)-N-methylpropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₈NO₄PS₂
CH$EXACT_MASS: 287.0415
CH$SMILES: CC(C(=O)NC)SCCSP(=O)(OC)OC
CH$IUPAC: InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)
CH$LINK: CAS 637-23-0
CH$LINK: CHEBI 38990
CH$LINK: KEGG C18666
CH$LINK: PUBCHEM CID:560193
CH$LINK: INCHIKEY LESVOLZBIFDZGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 486975

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$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 3.999 min

MS$FOCUSED_ION: BASE_PEAK 288.0485
MS$FOCUSED_ION: PRECURSOR_M/Z 288.0488
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$SPLASH: splash10-014j-3900000000-44fe5238753a7c1d8021
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -4.21
  58.0287 C2H4NO+ 1 58.0287 -0.35
  58.0651 C3H8N+ 1 58.0651 -0.43
  61.0106 C2H5S+ 1 61.0106 -0.67
  86.06 C4H8NO+ 1 86.06 -0.56
  87.0262 C4H7S+ 2 87.0263 -1.36
  89.0054 C3H5OS+ 1 89.0056 -1.36
  90.037 C3H8NS+ 1 90.0372 -2.31
  118.0321 C4H8NOS+ 1 118.0321 -0.41
  146.0633 C6H12NOS+ 1 146.0634 -0.65
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0176 1019966.6 7
  58.0287 20691098 144
  58.0651 42380484 296
  61.0106 2963660.8 20
  86.06 34360784 240
  87.0262 2074397 14
  89.0054 1818069.9 12
  90.037 6230880 43
  118.0321 142651952 999
  146.0633 131236400 919
//