ACCESSION: MSBNK-LCSB-LU079004
RECORD_TITLE: Isoxathion; LC-ESI-QFT; MS2; CE: 60; 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 9682
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9680
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 16452049.32813
MS$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$SPLASH: splash10-08fr-2900000000-ba50837d10e60f122b39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 2 51.0229 -0.62
53.0386 C4H5+ 2 53.0386 0.51
55.0179 C3H3O+ 1 55.0178 0.48
58.9949 C2H3S+ 1 58.995 -1.66
61.0106 C2H5S+ 1 61.0106 -0.02
64.9787 H2O2P+ 1 64.9787 -0.28
68.0131 C3H2NO+ 1 68.0131 0.77
68.997 C3HO2+ 1 68.9971 -2.07
74.0963 C4H12N+ 1 74.0964 -1.83
77.0384 C6H5+ 2 77.0386 -1.74
78.9944 CH4O2P+ 1 78.9943 0.98
79.0542 C6H7+ 2 79.0542 0.1
81.0335 C5H5O+ 2 81.0335 -0.32
81.9814 H3O3P+ 1 81.9814 0.1
82.9893 H4O3P+ 1 82.9893 0.05
89.0385 C7H5+ 2 89.0386 -0.73
91.0542 C7H7+ 2 91.0542 0.24
93.01 C2H6O2P+ 1 93.01 0.53
94.0412 C6H6O+ 2 94.0413 -0.84
95.0492 C6H7O+ 2 95.0491 0.24
96.9508 H2O2PS+ 1 96.9508 0.38
98.9665 H4O2PS+ 1 98.9664 1.38
98.9842 H4O4P+ 1 98.9842 0.1
104.0494 C7H6N+ 2 104.0495 -0.9
105.0335 C7H5O+ 2 105.0335 0.44
105.0444 H11NO3S+ 1 105.0454 -9.95
106.0651 C7H8N+ 2 106.0651 -0.15
107.0492 C7H7O+ 2 107.0491 0.94
107.9845 CH3NO3P+ 2 107.9845 -0.12
109.0049 C2H6O3P+ 1 109.0049 0.39
109.0104 C6H5S+ 2 109.0106 -2.02
112.9453 H2O3PS+ 1 112.9457 -3.12
112.9999 CH6O4P+ 1 112.9998 0.61
113.9536 H3O3PS+ 1 113.9535 0.63
114.9613 H4O3PS+ 1 114.9613 0.13
116.0495 C8H6N+ 2 116.0495 -0.16
116.9652 C3HO3S+ 1 116.9641 9.87
117.0573 C8H7N+ 2 117.0573 -0.11
118.0651 C8H8N+ 2 118.0651 -0.59
121.0106 C7H5S+ 2 121.0106 -0.79
121.0284 C7H5O2+ 2 121.0284 -0.33
123.0263 C7H7S+ 2 123.0263 0.41
123.9794 CH3NO4P+ 2 123.9794 -0.05
125.99 C2H7O2PS+ 1 125.9899 0.94
128.977 CH6O3PS+ 2 128.977 0.06
130.9563 H4O4PS+ 1 130.9562 0.3
131.9639 H5O4PS+ 1 131.9641 -1.18
132.0568 C9H8O+ 2 132.057 -0.97
132.9719 H6O4PS+ 2 132.9719 0
133.0108 C4H8NPS+ 2 133.011 -1.06
133.0523 C8H7NO+ 2 133.0522 0.8
134.0185 C8H6S+ 2 134.0185 0.5
134.06 C8H8NO+ 2 134.06 -0.43
135.0264 C8H7S+ 2 135.0263 0.75
137.0056 C7H5OS+ 2 137.0056 0.4
140.9769 C2H6O3PS+ 2 140.977 -0.54
141.9849 C2H7O3PS+ 2 141.9848 0.45
142.9927 C2H8O3PS+ 2 142.9926 0.26
144.0445 C9H6NO+ 2 144.0444 0.76
144.9717 CH6O4PS+ 2 144.9719 -1.65
145.0523 C9H7NO+ 2 145.0522 0.35
145.9797 CH7O4PS+ 2 145.9797 -0.25
146.0601 C9H8NO+ 2 146.06 0.47
146.9875 CH8O4PS+ 2 146.9875 -0.23
148.0214 C8H6NS+ 2 148.0215 -1.31
148.9667 C6NO2P+ 1 148.9661 4
149.0053 C8H5OS+ 3 149.0056 -1.55
150.0372 C8H8NS+ 1 150.0372 0.27
151.0212 C8H7OS+ 2 151.0212 0.23
159.0138 C9H5NS+ 1 159.0137 0.32
160.0216 C9H6NS+ 1 160.0215 0.34
161.0169 C6H10OPS+ 2 161.0184 -9.51
162.055 C9H8NO2+ 1 162.055 0.02
162.9823 C7H2NO2P+ 1 162.9818 3.44
176.0166 C9H6NOS+ 2 176.0165 1.01
178.0321 C9H8NOS+ 3 178.0321 -0.24
190.086 C11H12NO2+ 1 190.0863 -1.57
206.0639 C11H12NOS+ 2 206.0634 2.34
216.9721 C7H6O4PS+ 3 216.9719 0.83
234.9833 C13H2NO2P+ 2 234.9818 6.55
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
51.0229 3504.5 1
53.0386 119630.6 47
55.0179 3656.7 1
58.9949 5311.7 2
61.0106 98787.5 39
64.9787 410861 163
68.0131 17036.7 6
68.997 4961.3 1
74.0963 3147.3 1
77.0384 45818.9 18
78.9944 13607.5 5
79.0542 31263.2 12
81.0335 11080.7 4
81.9814 7636.3 3
82.9893 19128.3 7
89.0385 13104 5
91.0542 220060.3 87
93.01 267347.4 106
94.0412 15809.1 6
95.0492 379479.2 151
96.9508 45089.6 17
98.9665 31466.4 12
98.9842 370318.1 147
104.0494 4222.5 1
105.0335 2505933.8 999
105.0444 150834 60
106.0651 51022.9 20
107.0492 5960.9 2
107.9845 18554.5 7
109.0049 70099.8 27
109.0104 19807.5 7
112.9453 3317.1 1
112.9999 18225.5 7
113.9536 931579.8 371
114.9613 2000274 797
116.0495 136891.7 54
116.9652 5266.8 2
117.0573 30303.7 12
118.0651 6169.8 2
121.0106 3140.6 1
121.0284 3557.5 1
123.0263 51182 20
123.9794 46516.1 18
125.99 4375.2 1
128.977 49676.4 19
130.9563 744505 296
131.9639 9097.1 3
132.0568 3764.1 1
132.9719 24822.9 9
133.0108 17420 6
133.0523 9458.2 3
134.0185 3838.9 1
134.06 26072.2 10
135.0264 25414.4 10
137.0056 72380.9 28
140.9769 7574.8 3
141.9849 27392.5 10
142.9927 65313.9 26
144.0445 3977.6 1
144.9717 5976.2 2
145.0523 45548.3 18
145.9797 12304.5 4
146.0601 38123.3 15
146.9875 17052.3 6
148.0214 7854.5 3
148.9667 14044.8 5
149.0053 7645.6 3
150.0372 8100 3
151.0212 78562.3 31
159.0138 3749.7 1
160.0216 38514.8 15
161.0169 5760.5 2
162.055 202570.9 80
162.9823 9518.8 3
176.0166 6497 2
178.0321 204828.9 81
190.086 7803.9 3
206.0639 3295.3 1
216.9721 4486.2 1
234.9833 4863.3 1
//
