ACCESSION: MSBNK-Eawag-EQ01120111
RECORD_TITLE: Amidithion; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-006t-0910000000-de9209a52d3d2d69524d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.07
  76.0758 C3H10NO+ 1 76.0757 1.57
  116.0164 C4H6NOS+ 1 116.0165 -0.31
  124.9821 C2H6O2PS+ 1 124.9821 0.02
  132.0476 C5H10NOS+ 1 132.0478 -1.01
  142.9927 C2H8O3PS+ 1 142.9926 0.44
  156.9539 C2H6O2PS2+ 1 156.9541 -1.27
  170.9697 C3H8O2PS2+ 1 170.9698 -0.29
  198.9647 C4H8O3PS2+ 1 198.9647 0.25
  209.9806 C5H9NO2PS2+ 1 209.9807 -0.37
  242.0072 C6H13NO3PS2+ 1 242.0069 1.08
  256.0234 C7H15NO3PS2+ 1 256.0225 3.24
  274.033 C7H17NO4PS2+ 1 274.0331 -0.44
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0491 25229460 172
  76.0758 3068096.8 21
  116.0164 26271032 179
  124.9821 30297298 207
  132.0476 13010401 89
  142.9927 7047387.5 48
  156.9539 3816874.5 26
  170.9697 97213536 665
  198.9647 145896672 999
  209.9806 3367278.5 23
  242.0072 45064360 308
  256.0234 1686582 11
  274.033 3654740 25
//