ACCESSION: MSBNK-Eawag-EQ305004
RECORD_TITLE: Fosthiazate; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-ae4704bd3afb80f2ccbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.12
61.0106 C2H5S+ 1 61.0106 -0.62
76.0215 C2H6NS+ 1 76.0215 -1.14
104.0164 C3H6NOS+ 1 104.0165 -1.07
109.9998 C5H2O3+ 2 109.9998 -0.59
114.9611 H4O3PS+ 1 114.9613 -1.64
119.9934 C3H6NS2+ 1 119.9936 -1.56
121.9822 C6H2OS+ 2 121.9821 0.84
122.0267 C3H8NO2S+ 1 122.027 -2.92
124.0155 C6H4O3+ 2 124.0155 0.12
137.9593 C6H2S2+ 2 137.9592 0.7
138.9434 C2H4OPS2+ 1 138.9436 -1.44
139.9563 C5O3S+ 2 139.9563 0.46
139.9928 C6H4O2S+ 2 139.9927 0.7
165.9719 C7H2O3S+ 2 165.9719 0.14
167.9876 C7H4O3S+ 2 167.9876 0.38
171.9647 C6H4O2S2+ 2 171.9647 -0.13
181.949 C7H2O2S2+ 2 181.9491 -0.29
183.9824 C7H4O4S+ 3 183.9825 -0.17
199.9596 C7H4O3S2+ 2 199.9596 -0.34
227.991 C9H8O3S2+ 2 227.9909 0.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.0699 1017211 3
61.0106 5035103 18
76.0215 3271823 12
104.0164 267263284 999
109.9998 269445.7 1
114.9611 3748017.1 14
119.9934 3902986.4 14
121.9822 1687404.2 6
122.0267 304357.7 1
124.0155 682968 2
137.9593 12760472.3 47
138.9434 400843.1 1
139.9563 4677301 17
139.9928 1118149.6 4
165.9719 1987073 7
167.9876 384889.5 1
171.9647 1591501 5
181.949 1125537.9 4
183.9824 3143334.1 11
199.9596 8532197.8 31
227.991 372001.1 1
//
