ACCESSION: MSBNK-LCSB-LU046303
RECORD_TITLE: Fosthiazate; LC-ESI-QFT; MS2; CE: 45; 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 8336
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8334
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 9260163.1875
MS$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$SPLASH: splash10-0udi-0900000000-84ea473bcab224a6febf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 2 57.0699 -0.19
61.0107 C2H5S+ 1 61.0106 0.67
76.0215 C2H6NS+ 1 76.0215 -0.86
96.951 H2O2PS+ 1 96.9508 2.03
104.0164 C3H6NOS+ 1 104.0165 -0.44
114.9613 H4O3PS+ 1 114.9613 -0.12
119.9937 C3H6NS2+ 1 119.9936 0.62
137.9595 C2H5NPS2+ 2 137.9596 -0.56
139.9566 CH3NO3PS+ 2 139.9566 0.22
153.0135 C4H10O2PS+ 1 153.0134 0.85
154.0652 C5H14O3S+ 2 154.0658 -4.06
167.988 C3H7NO3PS+ 2 167.9879 0.48
199.9601 C3H7NO3PS2+ 2 199.9599 0.58
227.9912 C5H11NO3PS2+ 3 227.9912 -0.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
57.0699 13795.5 21
61.0107 8325.1 13
76.0215 2999.9 4
96.951 1927.5 3
104.0164 634423.2 999
114.9613 40259.3 63
119.9937 8631 13
137.9595 14399.5 22
139.9566 11402 17
153.0135 6714.9 10
154.0652 2537.3 3
167.988 1738.3 2
199.9601 31878.1 50
227.9912 4928.4 7
//
