ACCESSION: MSBNK-LCSB-LU046305
RECORD_TITLE: Fosthiazate; LC-ESI-QFT; MS2; CE: 75; 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 8296
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8294
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 6034451
MS$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$SPLASH: splash10-0udi-0900000000-39b4a4c7201e262ebe92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 2 55.0542 0.79
57.0699 C4H9+ 2 57.0699 0.87
58.995 C2H3S+ 1 58.995 -0.8
61.0107 C2H5S+ 1 61.0106 0.05
74.0057 C2H4NS+ 1 74.0059 -3.01
76.0216 C2H6NS+ 1 76.0215 0.24
94.9173 PS2+ 1 94.9174 -0.74
96.9508 H2O2PS+ 1 96.9508 0.14
104.0165 C3H6NOS+ 1 104.0165 0.66
114.9614 H4O3PS+ 1 114.9613 0.94
119.9938 C3H6NS2+ 1 119.9936 1.19
120.9334 C2H2PS2+ 1 120.933 3.63
121.9826 C2H5NOPS+ 2 121.9824 1.49
124.016 C2H7NO3P+ 2 124.0158 1.49
137.9597 C2H5NPS2+ 2 137.9596 0.88
139.9933 C2H7NO2PS+ 2 139.993 2.12
154.0654 C5H14O3S+ 2 154.0658 -2.67
155.0687 C8H11O3+ 2 155.0703 -10.12
171.9652 C2H7NO2PS2+ 2 171.965 1.19
183.0876 C7H19OS2+ 2 183.0872 2.45
199.0825 C7H19O2S2+ 1 199.0821 2.16
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
55.0543 2746.4 5
57.0699 8514.9 18
58.995 2310.3 5
61.0107 21281.1 46
74.0057 1592.9 3
76.0216 21919.8 47
94.9173 2292.3 4
96.9508 2163.9 4
104.0165 461581 999
114.9614 37396.2 80
119.9938 5603.7 12
120.9334 2638.7 5
121.9826 2669.6 5
124.016 3778.8 8
137.9597 26971.2 58
139.9933 4605.6 9
154.0654 5249.9 11
155.0687 6355.6 13
171.9652 4556.5 9
183.0876 4039.3 8
199.0825 4056.7 8
//
