ACCESSION: MSBNK-Eawag-EQ01120113
RECORD_TITLE: Amidithion; LC-ESI-QFT; MS2; CE: 60%; 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 11201

CH$NAME: Amidithion
CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-(2-methoxyethyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₆NO₄PS₂
CH$EXACT_MASS: 273.0258
CH$SMILES: COCCNC(=O)CSP(=S)(OC)OC
CH$IUPAC: InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)
CH$LINK: CAS 919-76-6
CH$LINK: CHEBI 82102
CH$LINK: KEGG C18963
CH$LINK: PUBCHEM CID:13525
CH$LINK: INCHIKEY GDTZUQIYUMGJRT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12937

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-301
AC$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 4.721 min

MS$FOCUSED_ION: BASE_PEAK 274.0331
MS$FOCUSED_ION: PRECURSOR_M/Z 274.0331
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$SPLASH: splash10-00di-1900000000-1384f605aa287f21e1bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 0.19
  62.0185 C2H6S+ 1 62.0185 -0.02
  76.0758 C3H10NO+ 1 76.0757 1.77
  78.9944 CH4O2P+ 1 78.9943 0.23
  93.01 C2H6O2P+ 1 93.01 -0.38
  116.0164 C4H6NOS+ 1 116.0165 -0.18
  124.982 C2H6O2PS+ 1 124.9821 -0.29
  142.9926 C2H8O3PS+ 1 142.9926 -0.1
  156.9541 C2H6O2PS2+ 1 156.9541 -0.5
  157.0082 C3H10O3PS+ 1 157.0083 -0.73
  170.9698 C3H8O2PS2+ 1 170.9698 0.16
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.0492 25352780 150
  62.0185 2320234.8 13
  76.0758 1828300.6 10
  78.9944 10803161 64
  93.01 6251986 37
  116.0164 43653312 259
  124.982 167999776 999
  142.9926 35092016 208
  156.9541 17884134 106
  157.0082 5550331 33
  170.9698 19224114 114
//