ACCESSION: MSBNK-LCSB-LU079005
RECORD_TITLE: Isoxathion; 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 790
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9709
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9708
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Isoxathion
CH$NAME: diethoxy-[(5-phenyl-1,2-oxazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H16NO4PS
CH$EXACT_MASS: 313.0538
CH$SMILES: CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
CH$LINK: CAS
18854-01-8
CH$LINK: CHEBI
34801
CH$LINK: KEGG
C14580
CH$LINK: PUBCHEM
CID:29307
CH$LINK: INCHIKEY
SDMSCIWHRZJSRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27255
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.742 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 314.061
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17490583.15625
MS$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$SPLASH: splash10-08fr-4900000000-c70da6e78f382ac9c1b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 2 50.0151 -0.71
51.0228 C4H3+ 2 51.0229 -2.41
53.0386 C4H5+ 2 53.0386 0.29
55.0179 C3H3O+ 1 55.0178 0.2
58.995 C2H3S+ 1 58.995 -0.76
61.0106 C2H5S+ 1 61.0106 -0.27
62.9452 PS+ 1 62.9453 -1.3
64.9787 H2O2P+ 1 64.9787 -0.51
68.013 C3H2NO+ 1 68.0131 -0.81
68.9971 C3HO2+ 1 68.9971 -0.74
74.0962 C4H12N+ 1 74.0964 -2.97
77.0385 C6H5+ 2 77.0386 -0.95
78.9402 OPS+ 1 78.9402 -0.39
78.9943 CH4O2P+ 1 78.9943 -0.37
79.0542 C6H7+ 2 79.0542 -0.28
81.0335 C5H5O+ 2 81.0335 -0.41
81.0699 C6H9+ 2 81.0699 0.61
81.9812 H3O3P+ 1 81.9814 -2.6
82.9892 H4O3P+ 1 82.9893 -0.23
89.0385 C7H5+ 2 89.0386 -0.39
91.0542 C7H7+ 2 91.0542 -0.01
93.01 C2H6O2P+ 1 93.01 0.04
94.0413 C6H6O+ 2 94.0413 -0.35
95.0491 C6H7O+ 2 95.0491 -0.16
96.9507 H2O2PS+ 1 96.9508 -0.33
98.9842 H4O4P+ 1 98.9842 -0.21
103.0543 C8H7+ 2 103.0542 0.94
104.0495 C7H6N+ 2 104.0495 0.34
105.0335 C7H5O+ 2 105.0335 0.22
105.0445 H11NO3S+ 1 105.0454 -8.42
106.0651 C7H8N+ 2 106.0651 -0.37
107.049 C7H7O+ 2 107.0491 -0.91
109.0049 C2H6O3P+ 1 109.0049 -0.31
109.0105 C6H5S+ 2 109.0106 -0.97
109.0647 C7H9O+ 2 109.0648 -0.46
110.9664 CH4O2PS+ 1 110.9664 -0.04
112.9458 H2O3PS+ 1 112.9457 1.2
113 CH6O4P+ 1 112.9998 1.22
113.9536 H3O3PS+ 1 113.9535 0.43
114.9613 H4O3PS+ 1 114.9613 -0.2
116.0494 C8H6N+ 2 116.0495 -0.55
116.9657 C3HO3S+ 1 116.9641 13.59
117.0572 C8H7N+ 2 117.0573 -0.5
118.0411 C8H6O+ 2 118.0413 -1.7
118.065 C8H8N+ 2 118.0651 -1.23
121.0106 C7H5S+ 2 121.0106 -0.29
121.0284 C7H5O2+ 2 121.0284 0.05
123.0262 C7H7S+ 2 123.0263 -1.01
123.9795 CH3NO4P+ 2 123.9794 0.32
127.021 C6H7OS+ 2 127.0212 -1.44
127.0415 C9H5N+ 2 127.0417 -1.44
128.9769 CH6O3PS+ 2 128.977 -0.77
130.9562 H4O4PS+ 1 130.9562 -0.05
131.964 H5O4PS+ 1 131.9641 -0.14
132.0568 C9H8O+ 2 132.057 -1.32
132.972 H6O4PS+ 2 132.9719 1.03
133.0107 C8H5S+ 2 133.0106 0.13
133.0519 C8H7NO+ 2 133.0522 -2.18
134.0186 C8H6S+ 2 134.0185 0.95
134.0599 C8H8NO+ 2 134.06 -1.34
135.0263 C8H7S+ 2 135.0263 -0.04
135.9977 C7H4OS+ 2 135.9977 -0.4
137.0056 C7H5OS+ 2 137.0056 0.4
140.9771 C2H6O3PS+ 2 140.977 0.76
142.9927 C2H8O3PS+ 2 142.9926 0.47
144.0443 C9H6NO+ 2 144.0444 -0.62
144.972 CH6O4PS+ 2 144.9719 0.78
145.0523 C9H7NO+ 2 145.0522 0.25
145.9797 CH7O4PS+ 2 145.9797 0.06
146.06 C9H8NO+ 2 146.06 -0.05
146.9874 CH8O4PS+ 2 146.9875 -1.06
148.0215 C8H6NS+ 1 148.0215 -0.38
148.9664 C6NO2P+ 1 148.9661 2.15
149.0053 C8H5OS+ 3 149.0056 -1.86
150.037 C8H8NS+ 2 150.0372 -1.15
151.0212 C8H7OS+ 2 151.0212 -0.28
159.014 C9H5NS+ 1 159.0137 1.86
160.0216 C9H6NS+ 1 160.0215 0.25
161.0169 C6H10OPS+ 2 161.0184 -9.51
162.0549 C9H8NO2+ 1 162.055 -0.55
162.9823 C7H2NO2P+ 1 162.9818 3.16
176.0166 C9H6NOS+ 2 176.0165 0.75
178.0322 C9H8NOS+ 2 178.0321 0.27
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
50.0151 4232.7 1
51.0228 6891.3 2
53.0386 259060.7 94
55.0179 15009.4 5
58.995 8587.9 3
61.0106 92002.1 33
62.9452 4548.4 1
64.9787 821689.3 300
68.013 23237 8
68.9971 8469.4 3
74.0962 3707.3 1
77.0385 89399.7 32
78.9402 7684.2 2
78.9943 37133 13
79.0542 73054.4 26
81.0335 34036.6 12
81.0699 5127.2 1
81.9812 5853 2
82.9892 12721.1 4
89.0385 50320.3 18
91.0542 429174.5 156
93.01 102366.4 37
94.0413 30678 11
95.0491 841270.2 307
96.9507 61592.8 22
98.9842 837073.2 305
103.0543 6350.9 2
104.0495 15940.1 5
105.0335 1841104.9 672
105.0445 316937.8 115
106.0651 74484.6 27
107.049 9475.8 3
109.0049 61756.8 22
109.0105 49956.7 18
109.0647 14050 5
110.9664 4705.7 1
112.9458 3677.5 1
113 18075.4 6
113.9536 759057.1 277
114.9613 2735219.8 999
116.0494 225305 82
116.9657 4184.1 1
117.0572 57235.3 20
118.0411 12706.3 4
118.065 5318.9 1
121.0106 12291.6 4
121.0284 5887.6 2
123.0262 40102.5 14
123.9795 33683.3 12
127.021 3832 1
127.0415 4019.6 1
128.9769 75194.1 27
130.9562 615923.6 224
131.964 11012 4
132.0568 7608.7 2
132.972 32444.9 11
133.0107 25846.1 9
133.0519 11577 4
134.0186 7389.8 2
134.0599 23335.6 8
135.0263 8779.1 3
135.9977 5068.1 1
137.0056 61872.9 22
140.9771 3738.4 1
142.9927 18522.3 6
144.0443 5537 2
144.972 8689.1 3
145.0523 68062.1 24
145.9797 8837.3 3
146.06 63480.9 23
146.9874 26353.1 9
148.0215 5504.9 2
148.9664 8255.7 3
149.0053 4557.2 1
150.037 9878.9 3
151.0212 40791.7 14
159.014 4807.8 1
160.0216 13556.6 4
161.0169 4340.1 1
162.0549 82124 29
162.9823 8073.8 2
176.0166 6757.2 2
178.0322 66455.9 24
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