ACCESSION: MSBNK-Eawag-EQ01132307
RECORD_TITLE: Vamidothion; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-e2097b128ea106eb4db4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.09
  56.0495 C3H6N+ 1 56.0495 1.02
  57.0573 C3H7N+ 1 57.0573 0.35
  58.0287 C2H4NO+ 1 58.0287 -0.22
  58.0651 C3H8N+ 1 58.0651 -0.36
  58.995 C2H3S+ 1 58.995 0.43
  60.0027 C2H4S+ 1 60.0028 -1.4
  61.0106 C2H5S+ 1 61.0106 -1.42
  68.0493 C4H6N+ 1 68.0495 -2.37
  86.0599 C4H8NO+ 1 86.06 -1.8
  90.0375 C3H8NS+ 1 90.0372 3.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0178 10039670 97
  56.0495 2307582.5 22
  57.0573 3345359.8 32
  58.0287 102638072 999
  58.0651 43993036 428
  58.995 6188849.5 60
  60.0027 3271299.8 31
  61.0106 5951722 57
  68.0493 1351051.9 13
  86.0599 895687.8 8
  90.0375 989377.8 9
//