ACCESSION: MSBNK-LCSB-LU034805
RECORD_TITLE: Fensulfothion; LC-ESI-QFT; MS2; CE: 75; 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 8582
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8581
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 21201274.25
MS$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$SPLASH: splash10-052f-1900000000-5ade5cd4570e841f7611
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.26
55.0179 C3H3O+ 1 55.0178 0.26
62.9899 CH3OS+ 1 62.9899 -0.62
63.9435 S2+ 1 63.9436 -1.8
64.9786 H2O2P+ 1 64.9787 -1.12
65.0385 C5H5+ 1 65.0386 -1.71
66.0463 C5H6+ 1 66.0464 -0.94
67.0542 C5H7+ 1 67.0542 -1.1
68.9792 C3HS+ 1 68.9793 -2.75
69.987 C3H2S+ 1 69.9872 -1.87
70.995 C3H3S+ 1 70.995 0.06
77.0385 C6H5+ 1 77.0386 -1.18
78.0464 C6H6+ 1 78.0464 0.17
78.967 CH3S2+ 1 78.9671 -0.76
79.0178 C5H3O+ 1 79.0178 -0.75
79.0542 C6H7+ 1 79.0542 -0.76
81.0334 C5H5O+ 1 81.0335 -0.62
84.0028 C4H4S+ 1 84.0028 0.1
85.0106 C4H5S+ 1 85.0106 -0.14
91.0542 C7H7+ 1 91.0542 -0.42
92.0257 C6H4O+ 1 92.0257 0.11
92.062 C7H8+ 1 92.0621 -0.07
94.0413 C6H6O+ 1 94.0413 -0.09
94.9949 C5H3S+ 1 94.995 -0.8
95.0491 C6H7O+ 1 95.0491 -0.22
96.0027 C5H4S+ 1 96.0028 -0.77
96.9508 H2O2PS+ 1 96.9508 0.62
97.0106 C5H5S+ 1 97.0106 -0.1
98.9842 H4O4P+ 1 98.9842 -0.14
104.062 C8H8+ 1 104.0621 -0.66
105.0698 C8H9+ 1 105.0699 -0.32
107.0492 C7H7O+ 1 107.0491 0.27
108.0028 C6H4S+ 1 108.0028 -0.35
108.0571 C7H8O+ 1 108.057 1.22
109.005 C2H6O3P+ 1 109.0049 0.42
109.0106 C6H5S+ 1 109.0106 -0.24
109.0283 C6H5O2+ 2 109.0284 -0.63
110.0185 C6H6S+ 1 110.0185 -0.13
111.0263 C6H7S+ 1 111.0263 0.18
111.9977 C5H4OS+ 1 111.9977 -0.39
113.0056 C5H5OS+ 1 113.0056 -0.08
114.9613 H4O3PS+ 1 114.9613 -0.07
116.9945 CH10PS2+ 1 116.9956 -9.29
120.0569 C8H8O+ 1 120.057 -0.86
121.0107 C7H5S+ 1 121.0106 0.29
122.0186 C7H6S+ 1 122.0185 0.7
122.0726 C8H10O+ 1 122.0726 -0.16
122.9895 C6H3OS+ 1 122.9899 -3.17
123.0262 C7H7S+ 1 123.0263 -0.57
123.9978 C6H4OS+ 1 123.9977 0.64
124.0341 C7H8S+ 1 124.0341 0.01
125.0056 C6H5OS+ 1 125.0056 -0.07
126.0134 C6H6OS+ 1 126.0134 0.14
126.9672 C5H3S2+ 1 126.9671 0.93
127.0214 C6H7OS+ 1 127.0212 1.31
127.9747 C5H4S2+ 1 127.9749 -1.26
127.9925 C5H4O2S+ 1 127.9927 -1.47
128.977 CH6O3PS+ 1 128.977 0.22
128.9821 C5H5S2+ 1 128.9827 -4.77
132.9719 H6O4PS+ 1 132.9719 0.25
134.0184 C8H6S+ 1 134.0185 -0.39
135.0264 C8H7S+ 1 135.0263 0.54
136.0343 C8H8S+ 1 136.0341 1.01
137.0057 C7H5OS+ 1 137.0056 1.08
137.0422 C8H9S+ 1 137.0419 1.8
138.0499 C8H10S+ 1 138.0498 1.14
139.0213 C7H7OS+ 1 139.0212 0.34
140.029 C7H8OS+ 1 140.029 -0.19
140.9827 C6H5S2+ 1 140.9827 -0.13
141.0004 C6H5O2S+ 1 141.0005 -0.87
142.0082 C6H6O2S+ 1 142.0083 -0.41
142.9982 C6H7S2+ 1 142.9984 -1.37
146.9872 CH8O4PS+ 1 146.9875 -2.01
152.9827 C7H5S2+ 1 152.9827 -0.32
153.0367 C8H9OS+ 2 153.0369 -1.15
154.9984 C7H7S2+ 1 154.9984 0.21
155.9699 C6H4OS2+ 1 155.9698 0.38
156.0061 C7H8S2+ 2 156.0062 -0.55
156.9777 C6H5OS2+ 1 156.9776 0.11
157.0317 C7H9O2S+ 1 157.0318 -0.32
157.9854 C6H6OS2+ 1 157.9855 -0.55
166.0446 C9H10OS+ 2 166.0447 -0.75
168.0604 C9H12OS+ 2 168.0603 0.11
169.0138 C8H9S2+ 2 169.014 -1.28
170.0398 C8H10O2S+ 1 170.0396 0.91
170.9932 C7H7OS2+ 2 170.9933 -0.65
171.9741 C6H5O2PS+ 1 171.9742 -0.63
172.001 C7H8OS2+ 2 172.0011 -0.45
173.0089 C7H9OS2+ 2 173.0089 -0.25
174.0077 C6H7O4P+ 1 174.0076 0.13
175.0151 C6H8O4P+ 1 175.0155 -2.12
184.037 C9H12S2+ 2 184.0375 -2.75
185.9899 C7H7O2PS+ 1 185.9899 -0.1
186.0166 C8H10OS2+ 2 186.0168 -0.59
186.9614 C6H4O3PS+ 1 186.9613 0.46
187.9688 C6H5O3PS+ 1 187.9692 -1.72
188.9771 C6H6O3PS+ 1 188.977 0.57
189.9848 C6H7O3PS+ 1 189.9848 0.11
190.9922 C6H8O3PS+ 1 190.9926 -2.1
201.9848 C7H7O3PS+ 1 201.9848 0.16
202.9927 C7H8O3PS+ 1 202.9926 0.49
203.9643 C6H5O4PS+ 1 203.9641 0.93
204.9719 C6H6O4PS+ 1 204.9719 0.2
217.9618 C7H7O2PS2+ 2 217.962 -0.56
218.9874 C7H8O4PS+ 2 218.9875 -0.87
219.9412 C6H5O3PS2+ 1 219.9412 0.08
219.9952 C7H9O4PS+ 2 219.9954 -0.64
220.9671 C10H6PS2+ 1 220.9643 12.62
221.9745 C10H7PS2+ 1 221.9721 10.87
234.9647 C7H8O3PS2+ 2 234.9647 -0.11
235.9724 C7H9O3PS2+ 2 235.9725 -0.34
236.9981 C11H10PS2+ 1 236.9956 10.32
237.9517 C6H7O4PS2+ 2 237.9518 -0.45
249.9884 C8H11O3PS2+ 2 249.9882 1.07
251.9675 C7H9O4PS2+ 2 251.9674 0.05
252.9746 C7H10O4PS2+ 2 252.9753 -2.76
266.9916 C8H12O4PS2+ 1 266.9909 2.67
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
53.0386 21674.3 5
55.0179 5278.1 1
62.9899 197679.2 51
63.9435 8850.3 2
64.9786 51109 13
65.0385 24813.8 6
66.0463 72860.3 19
67.0542 16428.1 4
68.9792 7205 1
69.987 7705.4 2
70.995 5849.6 1
77.0385 11429.5 2
78.0464 38161.7 10
78.967 60798.7 15
79.0178 11016.6 2
79.0542 9804.6 2
81.0334 34855.7 9
84.0028 19531.4 5
85.0106 12749.6 3
91.0542 42801.7 11
92.0257 15777.7 4
92.062 12381.9 3
94.0413 2311664.2 605
94.9949 10391.7 2
95.0491 77871.5 20
96.0027 98148.3 25
96.9508 44550.8 11
97.0106 140585.4 36
98.9842 495043.9 129
104.062 7214.5 1
105.0698 23921.6 6
107.0492 38978.5 10
108.0028 22810.4 5
108.0571 19897.8 5
109.005 329650.7 86
109.0106 131512.5 34
109.0283 46243.1 12
110.0185 1456544.4 381
111.0263 98765.1 25
111.9977 9382.8 2
113.0056 14818.6 3
114.9613 1087637.1 285
116.9945 7681.5 2
120.0569 4749.2 1
121.0107 11892.3 3
122.0186 4318.6 1
122.0726 13935.2 3
122.9895 4852.5 1
123.0262 60527.1 15
123.9978 38774.7 10
124.0341 53364.1 13
125.0056 951346.3 249
126.0134 11822.9 3
126.9672 4416.5 1
127.0214 6713.3 1
127.9747 24162.9 6
127.9925 9018.3 2
128.977 29461.6 7
128.9821 7162.1 1
132.9719 10415.2 2
134.0184 4288.9 1
135.0264 7342.5 1
136.0343 12107.8 3
137.0057 12779 3
137.0422 4650.5 1
138.0499 10933.1 2
139.0213 769931.1 201
140.029 3811218.5 999
140.9827 504034.2 132
141.0004 392025.2 102
142.0082 1908177.6 500
142.9982 8698.5 2
146.9872 5082.8 1
152.9827 8849.8 2
153.0367 8177.8 2
154.9984 989194.5 259
155.9699 475472.7 124
156.0061 2474392 648
156.9777 391749.1 102
157.0317 1308775.9 343
157.9854 1124222.5 294
166.0446 4079.1 1
168.0604 12111.1 3
169.0138 7322.1 1
170.0398 7506.8 1
170.9932 51662.8 13
171.9741 186324.3 48
172.001 150161.8 39
173.0089 564598.7 147
174.0077 109138.8 28
175.0151 9782.3 2
184.037 8860.7 2
185.9899 30132.9 7
186.0166 4241.4 1
186.9614 27428.6 7
187.9688 29847.9 7
188.9771 6108.6 1
189.9848 74456.1 19
190.9922 12139.7 3
201.9848 18109.7 4
202.9927 126824.6 33
203.9643 13915.2 3
204.9719 4610.6 1
217.9618 302110.7 79
218.9874 6538.6 1
219.9412 175042.6 45
219.9952 404392.9 105
220.9671 6111.5 1
221.9745 286049 74
234.9647 321707 84
235.9724 44137.8 11
236.9981 304419.8 79
237.9517 65660.5 17
249.9884 36826.6 9
251.9675 18981.6 4
252.9746 9422.1 2
266.9916 30268.6 7
//