ACCESSION: MSBNK-LCSB-LU046302
RECORD_TITLE: Fosthiazate; LC-ESI-QFT; MS2; CE: 30; 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 8335
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8333
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 8699106.4375
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$SPLASH: splash10-0udi-0910000000-bb1a7ca94235f5efaa7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 2 57.0699 0.14
  61.0107 C2H5S+ 1 61.0106 0.24
  104.0165 C3H6NOS+ 1 104.0165 0
  114.9614 H4O3PS+ 1 114.9613 0.54
  119.9938 C3H6NS2+ 1 119.9936 1.45
  153.0134 C4H10O2PS+ 1 153.0134 0.25
  167.9879 C3H7NO3PS+ 2 167.9879 0.3
  181.0449 C6H14O2PS+ 1 181.0447 1.34
  199.9601 C3H7NO3PS2+ 2 199.9599 0.65
  227.9914 C5H11NO3PS2+ 2 227.9912 0.46
  284.0533 C9H19NO3PS2+ 1 284.0538 -2.08
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0699 7881.2 13
  61.0107 4153.3 7
  104.0165 577155.8 999
  114.9614 20265.6 35
  119.9938 5992.2 10
  153.0134 12047.2 20
  167.9879 3307.1 5
  181.0449 6167.8 10
  199.9601 82207 142
  227.9914 101602 175
  284.0533 2169.1 3
//