ACCESSION: MSBNK-LCSB-LU079006
RECORD_TITLE: Isoxathion; 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 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 9644
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9642
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 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$CHROMATOGRAPHY: RETENTION_TIME 18.742 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 15607703.04688
MS$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$SPLASH: splash10-03dj-8900000000-01f09d65718fcdbd52de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 2 50.0151 0.74
51.0229 C4H3+ 2 51.0229 -0.62
53.0386 C4H5+ 2 53.0386 0
55.0178 C3H3O+ 1 55.0178 -0.77
58.995 C2H3S+ 1 58.995 -0.11
61.0106 C2H5S+ 1 61.0106 -0.83
62.9452 PS+ 1 62.9453 -0.7
64.9786 H2O2P+ 1 64.9787 -0.75
68.013 C3H2NO+ 1 68.0131 -0.69
68.997 C3HO2+ 1 68.9971 -1.41
77.0385 C6H5+ 2 77.0386 -1.15
78.9401 OPS+ 1 78.9402 -0.78
78.9943 CH4O2P+ 1 78.9943 -1.14
79.0542 C6H7+ 2 79.0542 -0.57
81.0335 C5H5O+ 2 81.0335 -0.22
81.0698 C6H9+ 2 81.0699 -1.27
81.9813 H3O3P+ 1 81.9814 -2.04
82.9892 H4O3P+ 1 82.9893 -0.14
89.0385 C7H5+ 2 89.0386 -0.64
91.0542 C7H7+ 2 91.0542 -0.26
93.01 C2H6O2P+ 1 93.01 -0.45
94.0413 C6H6O+ 2 94.0413 -0.19
95.0491 C6H7O+ 2 95.0491 -0.4
96.9507 H2O2PS+ 1 96.9508 -0.33
98.9841 H4O4P+ 1 98.9842 -0.44
103.0542 C8H7+ 2 103.0542 -0.69
104.0494 C7H6N+ 2 104.0495 -0.32
105.0335 C7H5O+ 2 105.0335 0.22
105.0446 H11NO3S+ 1 105.0454 -7.62
106.0651 C7H8N+ 2 106.0651 -0.08
107.0491 C7H7O+ 2 107.0491 -0.13
107.9844 CH3NO3P+ 2 107.9845 -0.76
109.0049 C2H6O3P+ 1 109.0049 0.04
109.0106 C6H5S+ 2 109.0106 -0.27
109.0649 C7H9O+ 2 109.0648 0.73
110.9665 CH4O2PS+ 1 110.9664 1.06
112.9999 CH6O4P+ 1 112.9998 0.41
113.9535 H3O3PS+ 1 113.9535 0.23
114.9613 H4O3PS+ 1 114.9613 -0.33
116.0494 C8H6N+ 2 116.0495 -0.75
116.9655 C3HO3S+ 1 116.9641 12.35
117.0572 C8H7N+ 2 117.0573 -0.77
118.0413 C8H6O+ 2 118.0413 0.11
118.065 C8H8N+ 2 118.0651 -1.23
121.0105 C7H5S+ 2 121.0106 -0.92
123.0261 C7H7S+ 2 123.0263 -1.63
123.9794 CH3NO4P+ 2 123.9794 -0.24
127.0211 C6H7OS+ 2 127.0212 -0.84
127.0415 C9H5N+ 2 127.0417 -0.96
128.9769 CH6O3PS+ 2 128.977 -0.53
130.9562 H4O4PS+ 1 130.9562 -0.05
131.9641 H5O4PS+ 1 131.9641 0.21
132.057 C9H8O+ 2 132.057 0.42
132.9718 H6O4PS+ 2 132.9719 -1.03
133.0109 C4H8NPS+ 2 133.011 -0.71
133.0521 C8H7NO+ 2 133.0522 -0.58
134.0182 C8H6S+ 2 134.0185 -1.66
134.0602 C8H8NO+ 2 134.06 0.93
135.9977 C7H4OS+ 2 135.9977 -0.52
137.0055 C7H5OS+ 2 137.0056 -0.27
142.9925 C2H8O3PS+ 2 142.9926 -0.7
144.9719 CH6O4PS+ 2 144.9719 0.04
145.0523 C9H7NO+ 2 145.0522 0.25
145.9796 CH7O4PS+ 2 145.9797 -0.67
146.0599 C9H8NO+ 2 146.06 -0.78
146.9874 CH8O4PS+ 2 146.9875 -0.86
148.0214 C8H6NS+ 1 148.0215 -1
149.0055 C8H5OS+ 2 149.0056 -0.73
151.0212 C8H7OS+ 2 151.0212 -0.38
159.0136 C9H5NS+ 2 159.0137 -0.73
160.0216 C9H6NS+ 2 160.0215 0.15
162.0551 C9H8NO2+ 1 162.055 1.15
162.9824 C7H2NO2P+ 2 162.9818 4
178.032 C9H8NOS+ 3 178.0321 -0.76
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
50.0151 6359.7 2
51.0229 5985.9 2
53.0386 337440.1 153
55.0178 17930.4 8
58.995 12009.9 5
61.0106 64511.4 29
62.9452 5512 2
64.9786 955955.4 433
68.013 24388.5 11
68.997 11112.8 5
77.0385 124022.9 56
78.9401 12256 5
78.9943 46870.6 21
79.0542 91244 41
81.0335 35607.2 16
81.0698 5836.6 2
81.9813 4642 2
82.9892 9871 4
89.0385 108645.7 49
91.0542 415021.8 188
93.01 28742.1 13
94.0413 41013 18
95.0491 1050256 476
96.9507 48303.5 21
98.9841 1087929.4 493
103.0542 12415.1 5
104.0494 19333.3 8
105.0335 933946.2 423
105.0446 381179.3 172
106.0651 59773.8 27
107.0491 9633.8 4
107.9844 9410.5 4
109.0049 40836.1 18
109.0106 56207.7 25
109.0649 11435.9 5
110.9665 4556.8 2
112.9999 16911.2 7
113.9535 353040.9 160
114.9613 2201150.2 999
116.0494 176391.2 80
116.9655 3776.9 1
117.0572 58084.8 26
118.0413 13207.1 5
118.065 6085.4 2
121.0105 22646.3 10
123.0261 16756.7 7
123.9794 21084.8 9
127.0211 5042 2
127.0415 4662.8 2
128.9769 67365.3 30
130.9562 271093 123
131.9641 4650.7 2
132.057 3942.3 1
132.9718 22574.3 10
133.0109 16801 7
133.0521 10459.7 4
134.0182 7854.7 3
134.0602 16087.8 7
135.9977 4274.5 1
137.0055 28791.4 13
142.9925 3903.9 1
144.9719 3383 1
145.0523 44205.6 20
145.9796 4062.4 1
146.0599 53731.9 24
146.9874 20951.9 9
148.0214 7464.1 3
149.0055 6144.5 2
151.0212 7923 3
159.0136 6412.2 2
160.0216 4685 2
162.0551 18276.7 8
162.9824 5973.2 2
178.032 11996.9 5
//
