ACCESSION: MSBNK-LCSB-LU079002
RECORD_TITLE: Isoxathion; LC-ESI-QFT; MS2; CE: 30; 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 9696
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9695
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 16101393.75
MS$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$SPLASH: splash10-0a4i-0900000000-a3391b7110f342d8277b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 2 53.0386 0.22
61.0106 C2H5S+ 1 61.0106 -0.2
64.9786 H2O2P+ 1 64.9787 -0.86
77.0382 C6H5+ 2 77.0386 -4.71
81.9815 H3O3P+ 1 81.9814 1.03
82.9892 H4O3P+ 1 82.9893 -0.23
91.0542 C7H7+ 2 91.0542 -0.35
93.01 C2H6O2P+ 1 93.01 0.53
95.049 C6H7O+ 2 95.0491 -1.04
96.9506 H2O2PS+ 1 96.9508 -1.27
98.9664 H4O2PS+ 1 98.9664 -0.47
98.9842 H4O4P+ 1 98.9842 -0.13
105.0335 C7H5O+ 2 105.0335 0.22
107.9844 CH3NO3P+ 2 107.9845 -0.9
109.0049 C2H6O3P+ 1 109.0049 0.04
112.9455 H2O3PS+ 1 112.9457 -1.3
112.9999 CH6O4P+ 1 112.9998 0.27
113.9536 H3O3PS+ 1 113.9535 0.43
114.9614 H4O3PS+ 1 114.9613 0.2
116.0495 C8H6N+ 2 116.0495 0.3
117.0574 C8H7N+ 2 117.0573 1.06
123.0263 C7H7S+ 2 123.0263 -0.27
123.9796 CH3NO4P+ 2 123.9794 1.05
124.9822 C2H6O2PS+ 1 124.9821 0.73
125.9899 C2H7O2PS+ 1 125.9899 -0.03
126.9977 C2H8O2PS+ 1 126.9977 0.06
127.0155 C2H8O4P+ 1 127.0155 -0.04
128.977 CH6O3PS+ 2 128.977 0.42
129.948 H3O4PS+ 1 129.9484 -2.9
130.9563 H4O4PS+ 1 130.9562 0.3
131.9639 H5O4PS+ 1 131.9641 -1.41
132.0569 C9H8O+ 2 132.057 -0.51
132.9719 H6O4PS+ 2 132.9719 0.34
133.0106 C8H5S+ 2 133.0106 -0.33
133.0647 C9H9O+ 2 133.0648 -0.37
135.0263 C8H7S+ 2 135.0263 -0.04
136.016 C3H7NO3P+ 2 136.0158 1.6
137.0056 C7H5OS+ 2 137.0056 0.29
140.977 C2H6O3PS+ 2 140.977 0.11
141.9849 C2H7O3PS+ 2 141.9848 0.34
142.9926 C2H8O3PS+ 2 142.9926 0.04
144.9719 CH6O4PS+ 2 144.9719 -0.17
145.0522 C9H7NO+ 2 145.0522 -0.07
145.9796 CH7O4PS+ 2 145.9797 -0.99
146.06 C9H8NO+ 2 146.06 -0.36
146.9875 CH8O4PS+ 2 146.9875 -0.13
148.9669 C6NO2P+ 1 148.9661 5.33
151.0212 C8H7OS+ 2 151.0212 0.13
152.0109 C3H7NO4P+ 3 152.0107 1.19
153.0134 C4H10O2PS+ 1 153.0134 0.27
155.0465 C4H12O4P+ 1 155.0468 -1.94
158.9876 C2H8O4PS+ 3 158.9875 0.1
160.0215 C9H6NS+ 2 160.0215 -0.04
162.055 C9H8NO2+ 1 162.055 0.02
162.9827 C7H2NO2P+ 3 162.9818 5.97
164.0473 C5H11NO3P+ 3 164.0471 0.9
169.0088 C4H10O3PS+ 4 169.0083 2.93
170.0161 C4H11O3PS+ 3 170.0161 0.06
171.0239 C4H12O3PS+ 3 171.0239 -0.01
176.0163 C9H6NOS+ 3 176.0165 -0.64
178.0321 C9H8NOS+ 2 178.0321 0.1
187.0189 C4H12O4PS+ 4 187.0188 0.07
190.0863 C11H12NO2+ 1 190.0863 0.36
201.0343 C5H14O4PS+ 4 201.0345 -0.93
206.0636 C11H12NOS+ 3 206.0634 0.93
214.9927 C8H8O3PS+ 2 214.9926 0.45
216.9723 C7H6O4PS+ 3 216.9719 1.74
234.9825 C13H2NO2P+ 2 234.9818 3.24
239.9877 C9H7NO3PS+ 3 239.9879 -0.55
240.9721 C9H6O4PS+ 2 240.9719 1.02
252.993 C13H4NO3P+ 2 252.9923 2.53
257.9984 C9H9NO4PS+ 3 257.9984 -0.22
263.0137 C12H10NO2PS+ 1 263.0164 -10.57
268.0193 C11H11NO3PS+ 1 268.0192 0.52
269.0033 C11H10O4PS+ 1 269.0032 0.27
286.0298 C11H13NO4PS+ 1 286.0297 0.3
314.0611 C13H17NO4PS+ 1 314.061 0.31
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
53.0386 11575.3 2
61.0106 81206 19
64.9786 37547.9 9
77.0382 16940.5 4
81.9815 15400 3
82.9892 9860 2
91.0542 11473 2
93.01 126176.5 30
95.049 35496.9 8
96.9506 20227.3 4
98.9664 18498.9 4
98.9842 135470.1 32
105.0335 4124108.8 999
107.9844 10616.4 2
109.0049 71165.5 17
112.9455 5545.4 1
112.9999 10916.8 2
113.9536 466814.3 113
114.9614 620175.7 150
116.0495 28756.6 6
117.0574 7278.6 1
123.0263 9084 2
123.9796 23413.3 5
124.9822 15330.9 3
125.9899 62496.2 15
126.9977 11178.3 2
127.0155 46346.4 11
128.977 19776.8 4
129.948 8282.5 2
130.9563 643748.3 155
131.9639 4792.1 1
132.0569 4516 1
132.9719 7993 1
133.0106 6686.7 1
133.0647 7863.8 1
135.0263 70432.2 17
136.016 22915.2 5
137.0056 13434.7 3
140.977 87371.8 21
141.9849 543901.9 131
142.9926 124463.1 30
144.9719 11457.1 2
145.0522 12786.2 3
145.9796 5090.4 1
146.06 18041.3 4
146.9875 5697.1 1
148.9669 11739.8 2
151.0212 151344.5 36
152.0109 5463.6 1
153.0134 11832.9 2
155.0465 4547.1 1
158.9876 93437.4 22
160.0215 156066.8 37
162.055 226172.9 54
162.9827 5749.5 1
164.0473 9129.5 2
169.0088 4893.6 1
170.0161 869314 210
171.0239 60119.6 14
176.0163 5350.2 1
178.0321 649546.5 157
187.0189 177504.7 42
190.0863 87936.7 21
201.0343 5204.1 1
206.0636 69793.2 16
214.9927 15618.8 3
216.9723 16271.7 3
234.9825 100478.3 24
239.9877 40305.1 9
240.9721 26725.8 6
252.993 5116.7 1
257.9984 357507.4 86
263.0137 37119.4 8
268.0193 4292.8 1
269.0033 12785.1 3
286.0298 101459.3 24
314.0611 19016.6 4
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