ACCESSION: MSBNK-Eawag-EQ01120110
RECORD_TITLE: Amidithion; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-006t-0890000000-f5d473d0dadbcca5a957
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.84
  76.0757 C3H10NO+ 1 76.0757 0.17
  116.0167 C4H6NOS+ 1 116.0165 1.99
  132.0477 C5H10NOS+ 1 132.0478 -0.66
  170.9698 C3H8O2PS2+ 1 170.9698 -0.02
  198.9647 C4H8O3PS2+ 1 198.9647 -0.05
  242.0071 C6H13NO3PS2+ 1 242.0069 0.64
  256.0217 C7H15NO3PS2+ 1 256.0225 -3.2
  274.0333 C7H17NO4PS2+ 1 274.0331 0.56
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.0491 2899833 15
  76.0757 1925804 10
  116.0167 707046.9 3
  132.0477 11035124 57
  170.9698 4617320.5 24
  198.9647 192054576 999
  242.0071 48168872 250
  256.0217 3228385 16
  274.0333 160288176 833
//