ACCESSION: MSBNK-Eawag-EQ01132306
RECORD_TITLE: Vamidothion; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-4cd807d3011172bdaf08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.5
  56.0493 C3H6N+ 1 56.0495 -3.27
  57.0572 C3H7N+ 1 57.0573 -0.92
  58.0287 C2H4NO+ 1 58.0287 -0.28
  58.0651 C3H8N+ 1 58.0651 -0.43
  58.995 C2H3S+ 1 58.995 0.43
  60.0028 C2H4S+ 1 60.0028 -0.07
  61.0107 C2H5S+ 1 61.0106 0.14
  68.0493 C4H6N+ 1 68.0495 -2.15
  86.0599 C4H8NO+ 1 86.06 -1.26
  87.0262 C4H7S+ 2 87.0263 -0.93
  90.0371 C3H8NS+ 1 90.0372 -0.62
  118.0321 C4H8NOS+ 1 118.0321 -0.34
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0179 12089036 98
  56.0493 1553996.4 12
  57.0572 3410601.5 27
  58.0287 122353448 999
  58.0651 54870736 448
  58.995 3655884.2 29
  60.0028 1883314.9 15
  61.0107 10413903 85
  68.0493 1433889.5 11
  86.0599 5567190.5 45
  87.0262 2463844.2 20
  90.0371 9328169 76
  118.0321 15909167 129
//