ACCESSION: MSBNK-LCSB-LU079003
RECORD_TITLE: Isoxathion; 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 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 9725
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9724
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.742 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 14883218.5
MS$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$SPLASH: splash10-0bt9-1900000000-da205110bb2886b0118a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 2 53.0386 0.44
58.9951 C2H3S+ 1 58.995 1.18
61.0106 C2H5S+ 1 61.0106 -0.08
64.9787 H2O2P+ 1 64.9787 -0.28
68.0131 C3H2NO+ 1 68.0131 -0.47
77.0384 C6H5+ 2 77.0386 -2.93
78.9943 CH4O2P+ 1 78.9943 -0.95
79.0543 C6H7+ 2 79.0542 1.55
81.9815 H3O3P+ 1 81.9814 0.75
82.9892 H4O3P+ 1 82.9893 -0.14
89.0386 C7H5+ 2 89.0386 -0.13
91.0543 C7H7+ 2 91.0542 0.41
93.01 C2H6O2P+ 1 93.01 0.61
94.0414 C6H6O+ 2 94.0413 0.95
95.0492 C6H7O+ 2 95.0491 0.49
96.9507 H2O2PS+ 1 96.9508 -0.33
98.9665 H4O2PS+ 1 98.9664 0.53
98.9842 H4O4P+ 1 98.9842 0.25
103.0539 C8H7+ 2 103.0542 -3.65
105.0335 C7H5O+ 2 105.0335 0.44
106.065 C7H8N+ 2 106.0651 -1.38
107.9845 CH3NO3P+ 2 107.9845 0.3
109.0049 C2H6O3P+ 1 109.0049 0.04
109.0108 C6H5S+ 2 109.0106 1.34
112.9458 H2O3PS+ 1 112.9457 1.13
112.9998 CH6O4P+ 1 112.9998 -0.2
113.9536 H3O3PS+ 1 113.9535 0.69
114.9614 H4O3PS+ 1 114.9613 0.2
116.0495 C8H6N+ 2 116.0495 0.24
117.0573 C8H7N+ 2 117.0573 -0.37
123.0263 C7H7S+ 2 123.0263 0.04
123.9795 CH3NO4P+ 2 123.9794 0.62
124.9821 C2H6O2PS+ 1 124.9821 0.66
125.99 C2H7O2PS+ 1 125.9899 1.18
126.9978 C2H8O2PS+ 1 126.9977 0.66
127.0154 C2H8O4P+ 1 127.0155 -0.34
128.9769 CH6O3PS+ 2 128.977 -0.53
129.9488 H3O4PS+ 1 129.9484 2.86
130.9563 H4O4PS+ 1 130.9562 0.53
131.9641 H5O4PS+ 1 131.9641 0.09
132.9719 H6O4PS+ 2 132.9719 -0.23
133.0107 C8H5S+ 2 133.0106 0.13
133.0649 C9H9O+ 2 133.0648 0.55
134.0601 C8H8NO+ 2 134.06 0.37
135.0263 C8H7S+ 2 135.0263 0.18
137.0057 C7H5OS+ 2 137.0056 0.74
140.9771 C2H6O3PS+ 2 140.977 0.76
141.9849 C2H7O3PS+ 2 141.9848 0.34
142.9927 C2H8O3PS+ 2 142.9926 0.26
144.0443 C9H6NO+ 2 144.0444 -0.94
144.972 CH6O4PS+ 2 144.9719 0.99
145.0524 C9H7NO+ 2 145.0522 0.98
145.98 CH7O4PS+ 3 145.9797 1.84
146.06 C9H8NO+ 2 146.06 -0.26
146.9875 CH8O4PS+ 2 146.9875 -0.23
148.0217 C8H6NS+ 1 148.0215 1.37
148.9668 C6NO2P+ 1 148.9661 4.92
150.0373 C8H8NS+ 1 150.0372 0.78
151.0212 C8H7OS+ 2 151.0212 0.23
158.9876 C2H8O4PS+ 3 158.9875 0.48
160.0216 C9H6NS+ 1 160.0215 0.25
162.055 C9H8NO2+ 1 162.055 0.11
162.9824 C7H2NO2P+ 1 162.9818 3.72
170.0161 C4H11O3PS+ 3 170.0161 0.06
171.0246 C4H12O3PS+ 4 171.0239 3.83
176.0164 C9H6NOS+ 3 176.0165 -0.38
178.0321 C9H8NOS+ 2 178.0321 0.19
187.0189 C4H12O4PS+ 4 187.0188 0.31
190.0864 C11H12NO2+ 1 190.0863 0.68
206.0635 C11H12NOS+ 3 206.0634 0.56
214.9916 C8H8O3PS+ 2 214.9926 -4.66
216.972 C7H6O4PS+ 3 216.9719 0.55
234.9828 C13H2NO2P+ 2 234.9818 4.21
239.9879 C9H7NO3PS+ 3 239.9879 -0.04
240.9718 C9H6O4PS+ 3 240.9719 -0.5
252.9929 C13H4NO3P+ 2 252.9923 2.35
257.9987 C9H9NO4PS+ 3 257.9984 1.09
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
53.0386 41543.6 12
58.9951 3876.2 1
61.0106 101399.4 29
64.9787 173661.5 51
68.0131 9560 2
77.0384 22281.5 6
78.9943 9277.1 2
79.0543 6068.2 1
81.9815 11354.9 3
82.9892 25774.2 7
89.0386 3699.9 1
91.0543 88971.5 26
93.01 322278 94
94.0414 4282.1 1
95.0492 129024.6 37
96.9507 34746.2 10
98.9665 39655 11
98.9842 248430.5 73
103.0539 4035.8 1
105.0335 3397530.8 999
106.065 15840.5 4
107.9845 19893 5
109.0049 89462.6 26
109.0108 6048.5 1
112.9458 5732.7 1
112.9998 17511.3 5
113.9536 1053001.1 309
114.9614 1441525.8 423
116.0495 78031.2 22
117.0573 25429.9 7
123.0263 35483.6 10
123.9795 54760.4 16
124.9821 16359.5 4
125.99 22595.6 6
126.9978 6162.5 1
127.0154 6915.6 2
128.9769 32673.8 9
129.9488 7872.8 2
130.9563 868548.1 255
131.9641 14244.3 4
132.9719 13872.1 4
133.0107 17151.2 5
133.0649 5236.7 1
134.0601 15331.5 4
135.0263 77000.1 22
137.0057 52233.4 15
140.9771 41026.1 12
141.9849 228964.2 67
142.9927 188619.4 55
144.0443 3650.6 1
144.972 14789.5 4
145.0524 28423.9 8
145.98 9337.7 2
146.06 25325.7 7
146.9875 11342.3 3
148.0217 3554 1
148.9668 16223.1 4
150.0373 6990.5 2
151.0212 160622.1 47
158.9876 31085.2 9
160.0216 83375.8 24
162.055 316878.7 93
162.9824 9501 2
170.0161 59580.5 17
171.0246 4244.5 1
176.0164 7406.7 2
178.0321 393626.3 115
187.0189 12922 3
190.0864 38658.1 11
206.0635 20264.6 5
214.9916 3814.4 1
216.972 10550.1 3
234.9828 38049.2 11
239.9879 20631.7 6
240.9718 11979.2 3
252.9929 4340.4 1
257.9987 67580.9 19
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