ACCESSION: MSBNK-LCSB-LU119303
RECORD_TITLE: Triazophos; 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 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 9272
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9270
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.778 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 19196383
MS$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$SPLASH: splash10-03di-0900000000-2f3f6289077d100cedcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 2 77.0386 1.79
92.0494 C6H6N+ 3 92.0495 -0.85
96.9507 H2O2PS+ 1 96.9508 -0.31
104.0494 C7H6N+ 3 104.0495 -1.08
114.9613 H4O3PS+ 1 114.9613 -0.11
119.0604 C7H7N2+ 4 119.0604 0.06
120.0682 C7H8N2+ 4 120.0682 -0.23
124.9821 C2H6O2PS+ 3 124.9821 0.54
128.9769 CH6O3PS+ 3 128.977 -0.45
132.972 C6NOP+ 2 132.9712 5.82
142.9924 C2H8O3PS+ 4 142.9926 -1.43
145.0397 C8H5N2O+ 3 145.0396 0.08
146.9875 C7H2NOP+ 3 146.9869 4.7
147.0915 C9H11N2+ 5 147.0917 -1.49
162.0661 C8H8N3O+ 3 162.0662 -0.52
171.0241 C4H12O3PS+ 6 171.0239 0.91
178.0433 C8H8N3S+ 6 178.0433 -0.26
190.0973 C10H12N3O+ 3 190.0975 -0.85
239.999 C8H7N3O2PS+ 4 239.9991 -0.39
258.01 C8H9N3O3PS+ 3 258.0097 1.17
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
77.0387 42519.2 2
92.0494 108316.8 6
96.9507 155063.8 9
104.0494 31944.6 1
114.9613 4096402.2 252
119.0604 2402076.2 147
120.0682 189050.5 11
124.9821 76101.5 4
128.9769 132218 8
132.972 38611.1 2
142.9924 26341.1 1
145.0397 143753.7 8
146.9875 21745.2 1
147.0915 17820.5 1
162.0661 16229250 999
171.0241 54767 3
178.0433 1353321.1 83
190.0973 140335.7 8
239.999 17632.3 1
258.01 53972.2 3
//
