ACCESSION: MSBNK-LCSB-LU119306
RECORD_TITLE: Triazophos; 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 1193
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9217
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9214
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Triazophos
CH$NAME: diethoxy-[(1-phenyl-1,2,4-triazol-3-yl)oxy]-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H16N3O3PS
CH$EXACT_MASS: 313.0650
CH$SMILES: CCOP(=S)(OCC)OC1=NN(C=N1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
CH$LINK: CAS
24017-47-8
CH$LINK: CHEBI
38963
CH$LINK: KEGG
C18657
CH$LINK: PUBCHEM
CID:32184
CH$LINK: INCHIKEY
AMFGTOFWMRQMEM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29847
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.778 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 314.0723
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21294751.5
MS$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$SPLASH: splash10-03xu-6900000000-f021e1bc0f1b81f0665c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 2 50.0151 0.36
51.0229 C4H3+ 2 51.0229 0.26
53.0386 C4H5+ 2 53.0386 0.24
55.0178 C3H3O+ 1 55.0178 -0.85
59.0242 CH3N2O+ 1 59.024 3.7
59.9903 CH2NS+ 1 59.9902 0.73
63.0228 C5H3+ 2 63.0229 -2.29
64.9787 H2O2P+ 1 64.9787 -0.54
65.0385 C5H5+ 2 65.0386 -0.67
74.0963 C4H12N+ 2 74.0964 -1.75
75.0011 CH3N2S+ 1 75.0011 -0.29
77.0385 C6H5+ 2 77.0386 -1.18
78.9402 OPS+ 1 78.9402 -0.26
78.9943 CH4O2P+ 1 78.9943 -0.62
79.0541 C6H7+ 2 79.0542 -1.6
80.0493 C5H6N+ 2 80.0495 -1.87
80.9735 H2O3P+ 1 80.9736 -1.89
81.0335 C5H5O+ 2 81.0335 -0.4
86.0348 C2H4N3O+ 1 86.0349 -0.93
89.0385 C7H5+ 2 89.0386 -0.54
90.0338 C6H4N+ 3 90.0338 -0.65
91.0543 C7H7+ 2 91.0542 0.68
92.0494 C6H6N+ 3 92.0495 -0.35
93.0573 C6H7N+ 3 93.0573 -0.25
94.0413 C6H6O+ 3 94.0413 -0.08
95.0491 C6H7O+ 3 95.0491 -0.29
96.9507 H2O2PS+ 1 96.9508 -0.15
103.0416 C7H5N+ 3 103.0417 -0.24
104.0494 C7H6N+ 3 104.0495 -0.49
105.0447 C6H5N2+ 3 105.0447 -0.13
106.0651 C7H8N+ 3 106.0651 -0.69
107.0603 C6H7N2+ 3 107.0604 -0.4
109.0105 C6H5S+ 2 109.0106 -1.64
109.0649 C7H9O+ 3 109.0648 1.39
110.06 C6H8NO+ 2 110.06 -0.22
110.9663 CH4O2PS+ 1 110.9664 -1.04
111.0441 C6H7O2+ 3 111.0441 0.7
112.9997 C3HN2O3+ 1 112.9982 13.38
114.9613 H4O3PS+ 1 114.9613 -0.18
116.0494 C8H6N+ 4 116.0495 -0.8
116.9655 C3HO3S+ 2 116.9641 12.1
117.0446 C7H5N2+ 4 117.0447 -0.8
118.0525 C7H6N2+ 4 118.0525 -0.43
119.0604 C7H7N2+ 4 119.0604 -0.2
120.0681 C7H8N2+ 4 120.0682 -0.61
123.0554 C6H7N2O+ 3 123.0553 0.67
124.0215 C6H6NS+ 2 124.0215 -0.03
124.0757 C7H10NO+ 2 124.0757 0.18
128.9769 CH6O3PS+ 3 128.977 -0.69
130.0399 C7H4N3+ 4 130.04 -0.74
132.0441 C8H6NO+ 3 132.0444 -2.17
132.9718 C6NOP+ 2 132.9712 4.79
134.0599 C8H8NO+ 3 134.06 -0.84
135.0551 C7H7N2O+ 3 135.0553 -1.36
136.0215 C7H6NS+ 2 136.0215 -0.41
144.0555 C8H6N3+ 4 144.0556 -1.15
145.0396 C8H5N2O+ 3 145.0396 -0.55
146.9875 C7H2NOP+ 3 146.9869 4.29
151.0323 C7H7N2S+ 5 151.0324 -1.27
162.0661 C8H8N3O+ 3 162.0662 -0.42
178.0434 C8H8N3S+ 5 178.0433 0.25
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.0151 6630.2 1
51.0229 9714.1 1
53.0386 445856.7 85
55.0178 23962.2 4
59.0242 5363.6 1
59.9903 32572.2 6
63.0228 5906.5 1
64.9787 569102.6 109
65.0385 1706501.6 328
74.0963 8210.8 1
75.0011 10165.2 1
77.0385 188057.4 36
78.9402 55818.7 10
78.9943 15589.3 3
79.0541 42631.3 8
80.0493 25005.3 4
80.9735 6300.4 1
81.0335 56587.7 10
86.0348 17626.8 3
89.0385 23568 4
90.0338 26273.4 5
91.0543 47851.4 9
92.0494 3899588 751
93.0573 687728.8 132
94.0413 47072.1 9
95.0491 1361533 262
96.9507 226889 43
103.0416 114528.3 22
104.0494 827274.9 159
105.0447 538375.2 103
106.0651 25734.5 4
107.0603 51580.9 9
109.0105 11801.9 2
109.0649 9368.2 1
110.06 188618.6 36
110.9663 16372.8 3
111.0441 17719.1 3
112.9997 23875 4
114.9613 5184396 999
116.0494 38849.2 7
116.9655 16920.5 3
117.0446 66836.8 12
118.0525 53944.2 10
119.0604 4669811 899
120.0681 572265 110
123.0554 10167.4 1
124.0215 18564.1 3
124.0757 40315.8 7
128.9769 190606.9 36
130.0399 33610.8 6
132.0441 10030.6 1
132.9718 44635.8 8
134.0599 6719.3 1
135.0551 26393.8 5
136.0215 15451.2 2
144.0555 11371.8 2
145.0396 294351.5 56
146.9875 30259 5
151.0323 9357.3 1
162.0661 757219.5 145
178.0434 57621.6 11
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