ACCESSION: MSBNK-Eawag-EQ305005
RECORD_TITLE: Fosthiazate; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3050
CH$NAME: Fosthiazate
CH$NAME: 3-[(butan-2-ylthio)-ethoxyphosphoryl]-2-thiazolidinone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H18NO3PS2
CH$EXACT_MASS: 283.04657
CH$SMILES: O=P(SC(CC)C)(OCC)N1C(=O)SCC1
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
98886-44-3
CH$LINK: PUBCHEM
CID:91758
CH$LINK: INCHIKEY
DUFVKSUJRWYZQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82856
CH$LINK: COMPTOX
DTXSID0034930
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 8.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.0534
MS$FOCUSED_ION: PRECURSOR_M/Z 284.0538
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-0900000000-bbd26ebe10ce306558da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0698 C4H9+ 1 57.0699 -0.99
58.9949 C2H3S+ 1 58.995 -0.97
61.0106 C2H5S+ 1 61.0106 -0.78
74.0058 C2H4NS+ 1 74.0059 -0.9
76.0214 C2H6NS+ 1 76.0215 -1.4
87.9945 C2H3NOP+ 2 87.9947 -1.55
94.9172 PS2+ 1 94.9174 -1.42
98.0001 H5NO3P+ 2 98.0002 -0.67
104.0163 C3H6NOS+ 1 104.0165 -1.26
106.005 C6H2O2+ 2 106.0049 1.13
109.9999 C5H2O3+ 2 109.9998 0.5
114.9611 H4O3PS+ 1 114.9613 -1.98
119.9934 C3H6NS2+ 1 119.9936 -1.73
120.9327 C2H2PS2+ 1 120.933 -2.44
121.9822 C6H2OS+ 2 121.9821 0.68
124.0156 C6H4O3+ 2 124.0155 1
137.9593 C6H2S2+ 2 137.9592 0.48
138.9434 C2H4OPS2+ 1 138.9436 -1.51
139.9563 C5O3S+ 2 139.9563 0.31
139.9927 C6H4O2S+ 2 139.9927 0.27
165.9719 C7H2O3S+ 2 165.9719 0.14
171.9646 C6H4O2S2+ 2 171.9647 -0.48
181.949 C7H2O2S2+ 2 181.9491 -0.56
183.9826 C7H4O4S+ 3 183.9825 0.54
199.9595 C7H4O3S2+ 2 199.9596 -0.59
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
57.0698 712429.2 2
58.9949 574513.4 2
61.0106 7609530.3 31
74.0058 888794.3 3
76.0214 6569968.8 26
87.9945 383580.8 1
94.9172 537666.8 2
98.0001 843479.2 3
104.0163 243872124.9 999
106.005 583715.1 2
109.9999 403874.8 1
114.9611 6435067.5 26
119.9934 3036330 12
120.9327 719133.1 2
121.9822 2464263.3 10
124.0156 1885290.9 7
137.9593 14726201.9 60
138.9434 789241.8 3
139.9563 3688759.1 15
139.9927 2279738.9 9
165.9719 1473105.7 6
171.9646 2464770.6 10
181.949 600030.1 2
183.9826 2343810.9 9
199.9595 2120698 8
//
