ACCESSION: MSBNK-Eawag-EQ01120116
RECORD_TITLE: Amidithion; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-004i-9300000000-e5d9a3e7f27c936ccab4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.13
  62.0185 C2H6S+ 1 62.0185 0.23
  62.9994 CH4OP+ 1 62.9994 -0.38
  72.0445 C3H6NO+ 1 72.0444 1.9
  78.9943 CH4O2P+ 1 78.9943 -0.54
  93.01 C2H6O2P+ 1 93.01 -0.3
  116.0166 C4H6NOS+ 1 116.0165 1.33
  124.9821 C2H6O2PS+ 1 124.9821 0.44
  142.9926 C2H8O3PS+ 1 142.9926 0.12
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.0491 3224338.2 101
  62.0185 4355451.5 136
  62.9994 6337760.5 198
  72.0445 1422618.1 44
  78.9943 31862212 999
  93.01 9770390 306
  116.0166 2417380 75
  124.9821 14027500 439
  142.9926 2849741.8 89
//