ACCESSION: MSBNK-Eawag-EQ01132305
RECORD_TITLE: Vamidothion; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-9200000000-b7eae909c302addd76d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.88
  57.0573 C3H7N+ 1 57.0573 0.42
  58.0287 C2H4NO+ 1 58.0287 -0.35
  58.0651 C3H8N+ 1 58.0651 -0.36
  58.995 C2H3S+ 1 58.995 0.11
  61.0106 C2H5S+ 1 61.0106 -0.3
  86.06 C4H8NO+ 1 86.06 -0.29
  87.0263 C4H7S+ 2 87.0263 0.04
  89.0056 C3H5OS+ 1 89.0056 0.79
  90.0372 C3H8NS+ 1 90.0372 -0.36
  118.0321 C4H8NOS+ 1 118.0321 -0.34
  146.0633 C6H12NOS+ 1 146.0634 -0.44
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0178 7784531.5 88
  57.0573 2248980.8 25
  58.0287 87381184 999
  58.0651 50821388 581
  58.995 1488857.6 17
  61.0106 11105082 126
  86.06 12699131 145
  87.0263 3482460 39
  89.0056 915862 10
  90.0372 12339492 141
  118.0321 42979348 491
  146.0633 2543735.8 29
//