ACCESSION: MSBNK-LCSB-LU046306
RECORD_TITLE: Fosthiazate; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 463
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8249
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8247
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fosthiazate
CH$NAME: 3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₈NO₃PS₂
CH$EXACT_MASS: 283.0466
CH$SMILES: CCOP(=O)(SC(C)CC)N1CCSC1=O
CH$IUPAC: InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3
CH$LINK: CAS 6294-01-5
CH$LINK: CHEBI 38692
CH$LINK: KEGG C18402
CH$LINK: PUBCHEM CID:91758
CH$LINK: INCHIKEY DUFVKSUJRWYZQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82856

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.929 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0538
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9265364.53125
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 2.99.2

PK$SPLASH: splash10-0udi-1900000000-662a63357bd20908ab82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 2 57.0699 -0.06
  58.9949 C2H3S+ 1 58.995 -1.39
  61.0107 C2H5S+ 1 61.0106 0.24
  74.0058 C2H4NS+ 1 74.0059 -0.74
  76.0216 C2H6NS+ 1 76.0215 0.24
  94.9174 PS2+ 1 94.9174 0.14
  104.0165 C3H6NOS+ 1 104.0165 0.52
  114.9614 H4O3PS+ 1 114.9613 0.87
  119.9936 C3H6NS2+ 1 119.9936 -0.08
  120.933 C2H2PS2+ 1 120.933 0.04
  121.9827 C2H5NOPS+ 2 121.9824 2.24
  124.0161 C2H7NO3P+ 2 124.0158 2.72
  137.96 C2H5NPS2+ 2 137.9596 2.98
  139.9566 CH3NO3PS+ 2 139.9566 0.33
  139.9928 C2H7NO2PS+ 2 139.993 -0.93
  154.0653 C5H14O3S+ 2 154.0658 -3.07
  155.0686 C8H11O3+ 2 155.0703 -10.91
  171.9653 C2H7NO2PS2+ 2 171.965 1.81
  183.0878 C7H19OS2+ 2 183.0872 3.36
  199.0827 C7H19O2S2+ 1 199.0821 2.93
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0699 3949.1 11
  58.9949 4147.7 12
  61.0107 33809.4 99
  74.0058 4643.5 13
  76.0216 29129.5 85
  94.9174 7337.8 21
  104.0165 340028.5 999
  114.9614 41407 121
  119.9936 3210.8 9
  120.933 3891.2 11
  121.9827 3246.3 9
  124.0161 2264.8 6
  137.96 13343.2 39
  139.9566 3254.1 9
  139.9928 3399.2 9
  154.0653 5646.9 16
  155.0686 5632.5 16
  171.9653 2270.9 6
  183.0878 2129.8 6
  199.0827 2744.9 8
//