ACCESSION: MSBNK-LCSB-LU034804
RECORD_TITLE: Fensulfothion; LC-ESI-QFT; MS2; CE: 60; 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 8608
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8606
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 20314710.625
MS$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$SPLASH: splash10-0a4l-0920000000-d7fcf77bddf553ee66f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.16
53.0386 C4H5+ 1 53.0386 0.32
62.9899 CH3OS+ 1 62.9899 -0.62
63.9977 CH4OS+ 1 63.9977 -0.21
64.9786 H2O2P+ 1 64.9787 -0.76
65.0385 C5H5+ 1 65.0386 -0.89
66.0463 C5H6+ 1 66.0464 -1.63
67.0543 C5H7+ 1 67.0542 0.38
78.0462 C6H6+ 1 78.0464 -2.18
78.967 CH3S2+ 1 78.9671 -0.76
81.0334 C5H5O+ 1 81.0335 -0.52
91.0541 C7H7+ 1 91.0542 -1.09
94.0413 C6H6O+ 1 94.0413 -0.42
95.0491 C6H7O+ 1 95.0491 -0.78
96.0026 C5H4S+ 1 96.0028 -1.96
96.9507 H2O2PS+ 1 96.9508 -0.64
97.0105 C5H5S+ 1 97.0106 -1.52
98.9841 H4O4P+ 1 98.9842 -0.61
104.0622 C8H8+ 1 104.0621 1.39
105.0699 C8H9+ 1 105.0699 -0.18
107.0491 C7H7O+ 1 107.0491 -0.09
108.0027 C6H4S+ 1 108.0028 -0.99
108.0569 C7H8O+ 1 108.057 -0.61
109.0049 C2H6O3P+ 1 109.0049 -0.28
109.0106 C6H5S+ 1 109.0106 -0.66
109.0285 C6H5O2+ 2 109.0284 0.56
110.0184 C6H6S+ 1 110.0185 -0.41
111.0262 C6H7S+ 1 111.0263 -0.51
114.9613 H4O3PS+ 1 114.9613 -0.47
116.9944 CH10PS2+ 1 116.9956 -10.66
120.057 C8H8O+ 1 120.057 -0.04
121.0645 C8H9O+ 1 121.0648 -2.65
122.0725 C8H10O+ 1 122.0726 -1.28
123.0264 C7H7S+ 1 123.0263 0.48
123.9975 C6H4OS+ 1 123.9977 -1.76
124.0341 C7H8S+ 1 124.0341 0.08
125.0055 C6H5OS+ 1 125.0056 -0.5
126.0132 C6H6OS+ 1 126.0134 -1.13
128.977 CH6O3PS+ 1 128.977 0.34
132.9716 H6O4PS+ 1 132.9719 -2.04
135.0261 C8H7S+ 1 135.0263 -1.16
136.0339 C8H8S+ 1 136.0341 -1.91
137.0056 C7H5OS+ 1 137.0056 0.3
137.0416 C8H9S+ 2 137.0419 -2.88
138.0497 C8H10S+ 1 138.0498 -0.84
139.0212 C7H7OS+ 1 139.0212 -0.32
140.029 C7H8OS+ 1 140.029 -0.51
140.9826 C6H5S2+ 1 140.9827 -0.78
141.0003 C6H5O2S+ 1 141.0005 -1.08
142.0082 C6H6O2S+ 1 142.0083 -0.52
142.9927 C2H8O3PS+ 1 142.9926 0.68
142.9981 C6H7S2+ 1 142.9984 -1.69
152.983 C7H5S2+ 1 152.9827 2.07
153.0362 C8H9OS+ 2 153.0369 -4.05
154.9715 C6H4OPS+ 1 154.9715 0.31
154.9984 C7H7S2+ 1 154.9984 0.02
155.9699 C6H4OS2+ 1 155.9698 0.58
156.0061 C7H8S2+ 2 156.0062 -0.36
157.0317 C7H9O2S+ 1 157.0318 -0.61
157.9853 C6H6OS2+ 1 157.9855 -1.03
168.0602 C9H12OS+ 2 168.0603 -0.53
169.0139 C8H9S2+ 2 169.014 -0.47
170.0395 C8H10O2S+ 1 170.0396 -0.61
170.9932 C7H7OS2+ 2 170.9933 -0.38
171.974 C6H5O2PS+ 1 171.9742 -1.34
172.001 C7H8OS2+ 2 172.0011 -0.54
173.0088 C7H9OS2+ 2 173.0089 -0.61
174.0076 C6H7O4P+ 1 174.0076 -0.22
175.0149 C6H8O4P+ 1 175.0155 -3.43
184.0374 C9H12S2+ 2 184.0375 -0.6
185.0631 C9H13O2S+ 1 185.0631 0.1
185.9897 C7H7O2PS+ 1 185.9899 -1.25
186.017 C8H10OS2+ 2 186.0168 1.46
186.9611 C6H4O3PS+ 1 186.9613 -1.09
187.9684 C6H5O3PS+ 2 187.9692 -3.83
188.9771 C6H6O3PS+ 1 188.977 0.41
189.9847 C6H7O3PS+ 1 189.9848 -0.61
190.9923 C6H8O3PS+ 1 190.9926 -1.46
201.0402 C9H13OS2+ 2 201.0402 0.02
201.9849 C7H7O3PS+ 1 201.9848 0.39
202.9925 C7H8O3PS+ 1 202.9926 -0.49
203.964 C6H5O4PS+ 1 203.9641 -0.2
217.9618 C7H7O2PS2+ 2 217.962 -0.56
218.9876 C7H8O4PS+ 1 218.9875 0.24
219.9411 C6H5O3PS2+ 2 219.9412 -0.68
219.9952 C7H9O4PS+ 2 219.9954 -0.91
220.9667 C10H6PS2+ 1 220.9643 10.68
221.9745 C10H7PS2+ 1 221.9721 10.59
234.9646 C7H8O3PS2+ 2 234.9647 -0.56
235.9724 C7H9O3PS2+ 2 235.9725 -0.34
236.9979 C11H10PS2+ 1 236.9956 9.8
237.9516 C6H7O4PS2+ 2 237.9518 -0.96
249.9879 C8H11O3PS2+ 2 249.9882 -0.94
251.9671 C7H9O4PS2+ 2 251.9674 -1.28
252.9751 C7H10O4PS2+ 2 252.9753 -0.77
264.0035 C9H13O3PS2+ 1 264.0038 -1.14
265.9834 C8H11O4PS2+ 2 265.9831 1.12
266.9907 C8H12O4PS2+ 2 266.9909 -0.75
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
51.023 5720.1 1
53.0386 6961.7 1
62.9899 166074.4 38
63.9977 5662.4 1
64.9786 16275.9 3
65.0385 8145.2 1
66.0463 11989.9 2
67.0543 4606.1 1
78.0462 15610.5 3
78.967 81002.1 18
81.0334 12785.1 2
91.0541 16366.5 3
94.0413 1156523.9 265
95.0491 64378.2 14
96.0026 28148.9 6
96.9507 29660.5 6
97.0105 38490.6 8
98.9841 276785.3 63
104.0622 10980.5 2
105.0699 31877.9 7
107.0491 25398.5 5
108.0027 7916.3 1
108.0569 11172.7 2
109.0049 372113.9 85
109.0106 89958.3 20
109.0285 40565.2 9
110.0184 655242.9 150
111.0262 57464.3 13
114.9613 733834.6 168
116.9944 6313.9 1
120.057 6037 1
121.0645 6097.8 1
122.0725 12907.1 2
123.0264 32559.3 7
123.9975 25286.3 5
124.0341 39161.9 8
125.0055 558830.9 128
126.0132 13586.7 3
128.977 19829 4
132.9716 6430.2 1
135.0261 10710.3 2
136.0339 11176.7 2
137.0056 10620.6 2
137.0416 8913.9 2
138.0497 11421.5 2
139.0212 218698.4 50
140.029 2884186.5 662
140.9826 113014.6 25
141.0003 124973.5 28
142.0082 1415442.4 324
142.9927 8691.3 1
142.9981 18556.5 4
152.983 5385.5 1
153.0362 6323.1 1
154.9715 29031.3 6
154.9984 440487.2 101
155.9699 257127.7 59
156.0061 2475891.8 568
157.0317 4351326.5 999
157.9853 1095303.2 251
168.0602 29462.7 6
169.0139 4915.8 1
170.0395 14971.2 3
170.9932 201326.1 46
171.974 115959.6 26
172.001 201331.8 46
173.0088 2566113.8 589
174.0076 33678.9 7
175.0149 19094.1 4
184.0374 31236.7 7
185.0631 14308.7 3
185.9897 8987.3 2
186.017 9675 2
186.9611 12332.3 2
187.9684 27650.7 6
188.9771 12342 2
189.9847 216127.5 49
190.9923 58777 13
201.0402 6549 1
201.9849 19109.1 4
202.9925 116000 26
203.964 12141.1 2
217.9618 480794.6 110
218.9876 16445.9 3
219.9411 274388.5 62
219.9952 391350.5 89
220.9667 8953.6 2
221.9745 264288.8 60
234.9646 1759239.2 403
235.9724 153943.7 35
236.9979 1307662.4 300
237.9516 279907.8 64
249.9879 72090.9 16
251.9671 35768.2 8
252.9751 136953 31
264.0035 6924.4 1
265.9834 4531.2 1
266.9907 152843.7 35
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