ACCESSION: MSBNK-LCSB-LU034806
RECORD_TITLE: Fensulfothion; LC-ESI-QFT; MS2; CE: 90; 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 8562
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8559
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 19284746.375
MS$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$SPLASH: splash10-0006-2900000000-4f19d280c9b58956f1c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.63
53.0386 C4H5+ 1 53.0386 -0.04
55.0178 C3H3O+ 1 55.0178 -0.29
62.9899 CH3OS+ 1 62.9899 -0.56
63.9436 S2+ 1 63.9436 0.17
64.9786 H2O2P+ 1 64.9787 -0.76
65.0385 C5H5+ 1 65.0386 -1.12
66.0464 C5H6+ 1 66.0464 -0.6
67.0541 C5H7+ 1 67.0542 -1.56
68.9793 C3HS+ 1 68.9793 -0.2
69.9872 C3H2S+ 1 69.9872 0.09
70.995 C3H3S+ 1 70.995 -0.26
77.0383 C6H5+ 1 77.0386 -3.56
78.0464 C6H6+ 1 78.0464 -0.32
78.9671 CH3S2+ 1 78.9671 0.3
79.0178 C5H3O+ 1 79.0178 -0.55
79.0542 C6H7+ 1 79.0542 -0.08
80.0259 C5H4O+ 1 80.0257 3.06
81.0335 C5H5O+ 1 81.0335 -0.24
84.0028 C4H4S+ 1 84.0028 -0.26
85.0106 C4H5S+ 1 85.0106 -0.05
91.0542 C7H7+ 1 91.0542 -0.42
92.0256 C6H4O+ 1 92.0257 -1.22
92.0621 C7H8+ 1 92.0621 0.93
94.0413 C6H6O+ 1 94.0413 -0.17
94.995 C5H3S+ 1 94.995 -0.24
95.0491 C6H7O+ 1 95.0491 -0.54
96.0028 C5H4S+ 1 96.0028 -0.45
96.9508 H2O2PS+ 1 96.9508 0.54
97.0107 C5H5S+ 1 97.0106 0.06
98.9841 H4O4P+ 1 98.9842 -0.38
104.0621 C8H8+ 1 104.0621 0.14
105.0699 C8H9+ 1 105.0699 -0.11
107.0491 C7H7O+ 1 107.0491 -0.59
108.0028 C6H4S+ 1 108.0028 -0.63
108.057 C7H8O+ 1 108.057 -0.12
109.0049 C2H6O3P+ 1 109.0049 0.35
109.0106 C6H5S+ 1 109.0106 -0.1
109.0283 C6H5O2+ 2 109.0284 -0.84
110.0185 C6H6S+ 1 110.0185 -0.13
111.0262 C6H7S+ 1 111.0263 -0.44
111.9977 C5H4OS+ 1 111.9977 -0.73
113.0055 C5H5OS+ 1 113.0056 -0.28
114.9613 H4O3PS+ 1 114.9613 -0.2
116.9947 CH10PS2+ 1 116.9956 -7.85
120.0571 C8H8O+ 1 120.057 1.17
121.0106 C7H5S+ 1 121.0106 -0.65
121.0643 C8H9O+ 1 121.0648 -3.91
122.0187 C7H6S+ 1 122.0185 1.89
122.9899 C6H3OS+ 1 122.9899 -0.26
123.0263 C7H7S+ 1 123.0263 0.11
123.9977 C6H4OS+ 1 123.9977 -0.16
124.0341 C7H8S+ 1 124.0341 -0.17
125.0055 C6H5OS+ 1 125.0056 -0.19
126.0134 C6H6OS+ 1 126.0134 -0.04
126.9669 C5H3S2+ 1 126.9671 -0.99
127.0213 C6H7OS+ 1 127.0212 1.01
127.9749 C5H4S2+ 1 127.9749 -0.25
127.9925 C5H4O2S+ 1 127.9927 -0.94
128.9769 CH6O3PS+ 1 128.977 -0.25
128.9826 C5H5S2+ 1 128.9827 -0.75
132.9717 H6O4PS+ 1 132.9719 -1.47
134.0182 C8H6S+ 1 134.0185 -1.76
135.0265 C8H7S+ 1 135.0263 1.56
136.0338 C8H8S+ 2 136.0341 -2.47
137.0056 C7H5OS+ 1 137.0056 0.64
138.0498 C8H10S+ 1 138.0498 0.26
139.0213 C7H7OS+ 1 139.0212 0.34
140.029 C7H8OS+ 1 140.029 -0.3
140.9827 C6H5S2+ 1 140.9827 -0.13
141.0003 C6H5O2S+ 1 141.0005 -1.3
142.0082 C6H6O2S+ 1 142.0083 -0.52
142.9983 C6H7S2+ 1 142.9984 -0.52
146.9871 CH8O4PS+ 1 146.9875 -3.16
152.9827 C7H5S2+ 1 152.9827 -0.22
153.0369 C8H9OS+ 1 153.0369 0.04
154.9715 C6H4OPS+ 1 154.9715 0.31
154.9984 C7H7S2+ 1 154.9984 -0.08
155.9698 C6H4OS2+ 1 155.9698 -0.2
156.0061 C7H8S2+ 2 156.0062 -0.75
156.9776 C6H5OS2+ 1 156.9776 -0.18
157.0317 C7H9O2S+ 1 157.0318 -0.32
157.9854 C6H6OS2+ 1 157.9855 -0.45
168.06 C9H12OS+ 2 168.0603 -1.98
169.0136 C8H9S2+ 2 169.014 -2.46
170.9932 C7H7OS2+ 2 170.9933 -0.56
171.9741 C6H5O2PS+ 1 171.9742 -0.54
172.0011 C7H8OS2+ 2 172.0011 0.08
173.0089 C7H9OS2+ 2 173.0089 -0.25
174.0076 C6H7O4P+ 1 174.0076 -0.31
185.99 C7H7O2PS+ 1 185.9899 0.55
186.9609 C6H4O3PS+ 1 186.9613 -2.07
187.969 C6H5O3PS+ 1 187.9692 -0.99
188.9773 C6H6O3PS+ 1 188.977 1.46
189.9848 C6H7O3PS+ 1 189.9848 0.11
202.9926 C7H8O3PS+ 1 202.9926 -0.04
203.9643 C6H5O4PS+ 1 203.9641 1
204.9713 C6H6O4PS+ 2 204.9719 -2.85
217.9618 C7H7O2PS2+ 2 217.962 -0.56
219.9412 C6H5O3PS2+ 1 219.9412 0.08
219.9953 C7H9O4PS+ 2 219.9954 -0.36
220.9672 C10H6PS2+ 1 220.9643 13.1
221.9746 C10H7PS2+ 1 221.9721 11.07
234.9641 C7H8O3PS2+ 2 234.9647 -2.64
235.9724 C7H9O3PS2+ 2 235.9725 -0.66
236.9978 C11H10PS2+ 1 236.9956 9.1
237.9518 C6H7O4PS2+ 2 237.9518 0.13
249.9875 C8H11O3PS2+ 2 249.9882 -2.53
251.9678 C7H9O4PS2+ 2 251.9674 1.57
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
51.023 5766.2 1
53.0386 57065.8 16
55.0178 13642.4 3
62.9899 140976.4 40
63.9436 13969.9 4
64.9786 148113.1 42
65.0385 92999 26
66.0464 261383.1 75
67.0541 38048 10
68.9793 13569.4 3
69.9872 39466.8 11
70.995 15323.5 4
77.0383 20419 5
78.0464 76910.4 22
78.9671 21495 6
79.0178 10970.2 3
79.0542 22736.9 6
80.0259 4294 1
81.0335 77639.6 22
84.0028 86004.5 24
85.0106 61004.3 17
91.0542 74139 21
92.0256 26527.4 7
92.0621 17148.7 4
94.0413 3471495.5 999
94.995 31187.4 8
95.0491 140169.2 40
96.0028 170695.1 49
96.9508 49602.7 14
97.0107 313735.6 90
98.9841 643172.1 185
104.0621 9622.8 2
105.0699 25208.8 7
107.0491 83030.6 23
108.0028 111302.4 32
108.057 15447.2 4
109.0049 254931.6 73
109.0106 221818.4 63
109.0283 42092.3 12
110.0185 2061366.2 593
111.0262 195309.5 56
111.9977 27404.5 7
113.0055 91548.5 26
114.9613 1311054 377
116.9947 7520 2
120.0571 5327.5 1
121.0106 15319.7 4
121.0643 5006.3 1
122.0187 8926 2
122.9899 13917.5 4
123.0263 66304 19
123.9977 35247.8 10
124.0341 58348.6 16
125.0055 1826618.4 525
126.0134 8690.3 2
126.9669 34239.5 9
127.0213 4576.3 1
127.9749 28693.8 8
127.9925 27712.5 7
128.9769 40644.1 11
128.9826 29101.1 8
132.9717 10707.2 3
134.0182 4699 1
135.0265 8450.4 2
136.0338 8165.1 2
137.0056 10611.9 3
138.0498 5384.8 1
139.0213 1210455.6 348
140.029 3129935.5 900
140.9827 1113603.9 320
141.0003 746851.9 214
142.0082 1349689.1 388
142.9983 7123.3 2
146.9871 8189.7 2
152.9827 5806.1 1
153.0369 9395.7 2
154.9715 51829 14
154.9984 970018.9 279
155.9698 389719.1 112
156.0061 1506429.6 433
156.9776 467865.8 134
157.0317 291160.5 83
157.9854 631234.4 181
168.06 5142.2 1
169.0136 7008.5 2
170.9932 12293.6 3
171.9741 142299 40
172.0011 45134.6 12
173.0089 81417 23
174.0076 116345.6 33
185.99 68089.3 19
186.9609 25162.2 7
187.969 44337.7 12
188.9773 7164.8 2
189.9848 11224.2 3
202.9926 72224.9 20
203.9643 9553.8 2
204.9713 4996.8 1
217.9618 69259.8 19
219.9412 43092.3 12
219.9953 179366.9 51
220.9672 6042.6 1
221.9746 128545.7 36
234.9641 28335.4 8
235.9724 8916.4 2
236.9978 42680.8 12
237.9518 16994.4 4
249.9875 8199.7 2
251.9678 10033.9 2
//
