ACCESSION: MSBNK-LCSB-LU034802
RECORD_TITLE: Fensulfothion; 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 348
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8595
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8592
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Fensulfothion
CH$NAME: diethoxy-(4-methylsulfinylphenoxy)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H17O4PS2
CH$EXACT_MASS: 308.0306
CH$SMILES: CCOP(=S)(OCC)OC1=CC=C(C=C1)S(C)=O
CH$IUPAC: InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3
CH$LINK: CAS
115-90-2
CH$LINK: CHEBI
34760
CH$LINK: KEGG
C14510
CH$LINK: PUBCHEM
CID:8292
CH$LINK: INCHIKEY
XDNBJTQLKCIJBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7991
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.417 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0379
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18501741.125
MS$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$SPLASH: splash10-0kai-0390000000-51ec77cd710d00e20fbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.9671 CH3S2+ 1 78.9671 0.01
94.041 C6H6O+ 1 94.0413 -2.93
98.9841 H4O4P+ 1 98.9842 -0.3
104.062 C8H8+ 1 104.0621 -0.22
105.0699 C8H9+ 1 105.0699 0.04
109.0048 C2H6O3P+ 1 109.0049 -0.77
110.0183 C6H6S+ 1 110.0185 -1.38
114.9614 H4O3PS+ 1 114.9613 0.33
122.0724 C8H10O+ 1 122.0726 -1.97
125.0058 C6H5OS+ 1 125.0056 1.52
138.0494 C8H10S+ 2 138.0498 -2.72
139.021 C7H7OS+ 1 139.0212 -1.85
140.0288 C7H8OS+ 1 140.029 -1.39
141.0006 C6H5O2S+ 1 141.0005 0.76
142.0083 C6H6O2S+ 1 142.0083 -0.2
154.9984 C7H7S2+ 1 154.9984 0.41
156.0062 C7H8S2+ 1 156.0062 -0.16
157.0318 C7H9O2S+ 1 157.0318 -0.12
157.9856 C6H6OS2+ 1 157.9855 0.9
168.0603 C9H12OS+ 2 168.0603 -0.43
172.0011 C7H8OS2+ 2 172.0011 0.08
173.0089 C7H9OS2+ 2 173.0089 -0.17
175.0155 C6H8O4P+ 1 175.0155 0.23
184.0376 C9H12S2+ 2 184.0375 0.64
185.0631 C9H13O2S+ 1 185.0631 -0.06
189.9848 C6H7O3PS+ 1 189.9848 0.11
190.9924 C6H8O3PS+ 1 190.9926 -0.98
201.0402 C9H13OS2+ 2 201.0402 -0.28
202.9925 C7H8O3PS+ 1 202.9926 -0.79
217.9611 C7H7O2PS2+ 2 217.962 -3.99
218.0161 C8H11O3PS+ 1 218.0161 -0.03
218.9873 C7H8O4PS+ 2 218.9875 -1.29
219.0242 C8H12O3PS+ 2 219.0239 1.32
234.9647 C7H8O3PS2+ 2 234.9647 -0.17
235.9724 C7H9O3PS2+ 2 235.9725 -0.53
236.998 C11H10PS2+ 1 236.9956 10.13
237.9516 C6H7O4PS2+ 2 237.9518 -0.83
252.9751 C7H10O4PS2+ 2 252.9753 -0.53
262.9959 C9H12O3PS2+ 1 262.996 -0.41
264.0037 C9H13O3PS2+ 1 264.0038 -0.56
265.9829 C8H11O4PS2+ 2 265.9831 -0.72
266.9908 C8H12O4PS2+ 2 266.9909 -0.41
281.0064 C9H14O4PS2+ 1 281.0066 -0.59
292.0352 C11H17O3PS2+ 1 292.0351 0.35
294.0142 C10H15O4PS2+ 1 294.0144 -0.63
295.0223 C10H16O4PS2+ 1 295.0222 0.37
309.0378 C11H18O4PS2+ 1 309.0379 -0.34
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
78.9671 6763.5 1
94.041 26126.8 4
98.9841 11130.4 1
104.062 5923.9 1
105.0699 14866.4 2
109.0048 24377.7 4
110.0183 20254.9 3
114.9614 32685.2 5
122.0724 6151.4 1
125.0058 9457.7 1
138.0494 9972.6 1
139.021 22989.5 3
140.0288 86203.5 14
141.0006 6036 1
142.0083 14929 2
154.9984 17782.8 3
156.0062 128998.6 22
157.0318 3300479.5 569
157.9856 15016.5 2
168.0603 9524.7 1
172.0011 7776.6 1
173.0089 2988655.2 515
175.0155 21772 3
184.0376 9895.7 1
185.0631 182850 31
189.9848 15797.5 2
190.9924 35911 6
201.0402 410677.5 70
202.9925 9134.6 1
217.9611 6156.6 1
218.0161 23098.8 3
218.9873 16157.1 2
219.0242 26469.4 4
234.9647 3067806.5 529
235.9724 172940.1 29
236.998 738338.5 127
237.9516 155943.9 26
252.9751 5786923.5 999
262.9959 268361 46
264.0037 279053 48
265.9829 144889.7 25
266.9908 266279.4 45
281.0064 4541973.5 784
292.0352 35059.4 6
294.0142 111943.9 19
295.0223 20768.8 3
309.0378 880213.7 151
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