ACCESSION: MSBNK-LCSB-LU034803
RECORD_TITLE: Fensulfothion; 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 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 8609
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8605
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.417 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 16493575.625
MS$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$SPLASH: splash10-0ac0-0950000000-abf73263a4d05dd83f25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9899 CH3OS+ 1 62.9899 0.17
63.9977 CH4OS+ 1 63.9977 -0.45
78.967 CH3S2+ 1 78.9671 -0.37
91.0542 C7H7+ 1 91.0542 -0.34
94.0413 C6H6O+ 1 94.0413 -0.01
95.0491 C6H7O+ 1 95.0491 -0.14
96.9508 H2O2PS+ 1 96.9508 0.78
98.9841 H4O4P+ 1 98.9842 -0.22
104.0619 C8H8+ 1 104.0621 -1.54
105.0699 C8H9+ 1 105.0699 -0.18
107.0492 C7H7O+ 1 107.0491 0.34
109.0049 C2H6O3P+ 1 109.0049 0.28
109.0106 C6H5S+ 1 109.0106 -0.45
109.0286 C6H5O2+ 1 109.0284 1.68
110.0185 C6H6S+ 1 110.0185 0.07
111.0262 C6H7S+ 1 111.0263 -0.71
114.9614 H4O3PS+ 1 114.9613 0.26
122.0725 C8H10O+ 1 122.0726 -0.72
123.0262 C7H7S+ 1 123.0263 -0.82
123.9978 C6H4OS+ 1 123.9977 0.27
124.0342 C7H8S+ 1 124.0341 0.81
125.0056 C6H5OS+ 1 125.0056 -0.07
128.9768 CH6O3PS+ 1 128.977 -1.44
137.0419 C8H9S+ 1 137.0419 -0.09
138.0495 C8H10S+ 1 138.0498 -1.62
139.0212 C7H7OS+ 1 139.0212 0.12
140.029 C7H8OS+ 1 140.029 0.03
140.9824 C6H5S2+ 1 140.9827 -2.51
141.0008 C6H5O2S+ 1 141.0005 1.95
142.0083 C6H6O2S+ 1 142.0083 -0.09
142.9929 C2H8O3PS+ 2 142.9926 2.17
154.9985 C7H7S2+ 1 154.9984 0.61
156.0063 C7H8S2+ 1 156.0062 0.62
157.0318 C7H9O2S+ 1 157.0318 0.17
157.9854 C6H6OS2+ 1 157.9855 -0.26
168.06 C9H12OS+ 2 168.0603 -1.98
170.0397 C8H10O2S+ 1 170.0396 0.55
170.9934 C7H7OS2+ 2 170.9933 0.78
171.0237 C4H12O3PS+ 2 171.0239 -1.13
171.9744 C6H5O2PS+ 1 171.9742 0.79
172.0011 C7H8OS2+ 2 172.0011 -0.01
173.009 C7H9OS2+ 2 173.0089 0.1
174.0076 C6H7O4P+ 1 174.0076 -0.31
175.0151 C6H8O4P+ 1 175.0155 -1.86
184.0377 C9H12S2+ 2 184.0375 1.14
185.0631 C9H13O2S+ 1 185.0631 0.35
186.0167 C8H10OS2+ 2 186.0168 -0.1
187.969 C6H5O3PS+ 1 187.9692 -1.07
189.985 C6H7O3PS+ 1 189.9848 0.92
190.9925 C6H8O3PS+ 1 190.9926 -0.74
201.0404 C9H13OS2+ 2 201.0402 0.63
202.9929 C7H8O3PS+ 1 202.9926 1.24
217.962 C7H7O2PS2+ 1 217.962 0.28
218.0153 C8H11O3PS+ 2 218.0161 -3.46
218.9874 C7H8O4PS+ 2 218.9875 -0.8
219.0243 C8H12O3PS+ 2 219.0239 1.88
219.941 C6H5O3PS2+ 2 219.9412 -0.96
219.9954 C7H9O4PS+ 1 219.9954 0.13
221.9745 C10H7PS2+ 1 221.9721 10.87
234.9648 C7H8O3PS2+ 2 234.9647 0.22
235.9726 C7H9O3PS2+ 2 235.9725 0.18
236.9981 C11H10PS2+ 1 236.9956 10.38
237.9517 C6H7O4PS2+ 2 237.9518 -0.38
249.9879 C8H11O3PS2+ 2 249.9882 -1.18
251.9677 C7H9O4PS2+ 2 251.9674 0.84
252.9753 C7H10O4PS2+ 2 252.9753 -0.05
262.9959 C9H12O3PS2+ 1 262.996 -0.29
264.0037 C9H13O3PS2+ 1 264.0038 -0.45
265.9831 C8H11O4PS2+ 2 265.9831 0.2
266.9909 C8H12O4PS2+ 2 266.9909 0.05
281.0065 C9H14O4PS2+ 1 281.0066 -0.05
292.0352 C11H17O3PS2+ 1 292.0351 0.35
294.0144 C10H15O4PS2+ 1 294.0144 -0.11
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
62.9899 33636.5 5
63.9977 6209 1
78.967 36151.4 5
91.0542 11065.2 1
94.0413 283259.6 46
95.0491 13109.6 2
96.9508 8098.5 1
98.9841 65040.4 10
104.0619 8717.8 1
105.0699 24949.5 4
107.0492 11409.8 1
109.0049 187947.6 30
109.0106 15545.1 2
109.0286 17105.8 2
110.0185 190448.4 31
111.0262 23735.2 3
114.9614 278862.8 45
122.0725 14458.3 2
123.0262 9877.6 1
123.9978 6581.4 1
124.0342 13201 2
125.0056 150992 24
128.9768 8318.1 1
137.0419 7997.1 1
138.0495 21117 3
139.0212 43747.8 7
140.029 815312.6 132
140.9824 12549.3 2
141.0008 15247.4 2
142.0083 286122.8 46
142.9929 7979.1 1
154.9985 47722.4 7
156.0063 914137.8 149
157.0318 6124686.5 999
157.9854 277861.4 45
168.06 20504.5 3
170.0397 7644 1
170.9934 100806.3 16
171.0237 6927.6 1
171.9744 13511.9 2
172.0011 59827.3 9
173.009 4904597.5 799
174.0076 6379.8 1
175.0151 19724.3 3
184.0377 26617.1 4
185.0631 62596.1 10
186.0167 12497.5 2
187.969 8197.8 1
189.985 120609.3 19
190.9925 93492.6 15
201.0404 75114.4 12
202.9929 21041.1 3
217.962 129816.6 21
218.0153 6825.3 1
218.9874 18496.2 3
219.0243 6906.2 1
219.941 75886.4 12
219.9954 60479.5 9
221.9745 45369.5 7
234.9648 3579108.5 583
235.9726 264670.5 43
236.9981 1859751.5 303
237.9517 543873.6 88
249.9879 22454.3 3
251.9677 10415.3 1
252.9753 1622180.9 264
262.9959 25940.6 4
264.0037 70604.5 11
265.9831 52485 8
266.9909 361550.3 58
281.0065 200206.3 32
292.0352 12424.9 2
294.0144 10151.4 1
//
