ACCESSION: MSBNK-LCSB-LU119304
RECORD_TITLE: Triazophos; 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 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 9231
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9228
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 19681239
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$SPLASH: splash10-03di-0900000000-5c4bdb177db77b87ae53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 2 53.0386 0.03
  59.9902 CH2NS+ 1 59.9902 -1.25
  64.9786 H2O2P+ 1 64.9787 -1.13
  65.0385 C5H5+ 2 65.0386 -1.26
  74.0963 C4H12N+ 2 74.0964 -2.16
  77.0386 C6H5+ 2 77.0386 0.5
  91.0542 C7H7+ 2 91.0542 0.1
  92.0494 C6H6N+ 3 92.0495 -0.44
  93.0572 C6H7N+ 3 93.0573 -0.74
  95.0491 C6H7O+ 3 95.0491 -0.37
  96.9508 H2O2PS+ 1 96.9508 0
  104.0494 C7H6N+ 3 104.0495 -0.64
  105.0447 C6H5N2+ 3 105.0447 0.24
  106.0652 C7H8N+ 3 106.0651 0.46
  107.0601 C6H7N2+ 3 107.0604 -2.68
  110.0599 C6H8NO+ 2 110.06 -0.91
  110.9664 CH4O2PS+ 1 110.9664 -0.56
  112.9998 C3HN2O3+ 1 112.9982 14.39
  114.9613 H4O3PS+ 1 114.9613 -0.18
  116.0494 C8H6N+ 4 116.0495 -0.47
  116.9655 C3HO3S+ 2 116.9641 12.03
  117.0446 C7H5N2+ 3 117.0447 -0.93
  118.0525 C7H6N2+ 4 118.0525 -0.04
  119.0604 C7H7N2+ 4 119.0604 -0.2
  120.0681 C7H8N2+ 4 120.0682 -0.61
  123.0549 C6H7N2O+ 2 123.0553 -3.05
  124.0216 C6H6NS+ 2 124.0215 0.28
  124.0757 C7H10NO+ 2 124.0757 0.3
  124.9822 C2H6O2PS+ 3 124.9821 0.78
  128.9769 CH6O3PS+ 3 128.977 -0.69
  132.9717 C6NOP+ 2 132.9712 4.1
  135.0552 C7H7N2O+ 3 135.0553 -0.8
  136.0214 C7H6NS+ 2 136.0215 -0.75
  145.0396 C8H5N2O+ 3 145.0396 -0.34
  146.9876 C7H2NOP+ 3 146.9869 5.02
  147.0914 C9H11N2+ 5 147.0917 -2.01
  151.0325 C7H7N2S+ 4 151.0324 0.05
  162.0661 C8H8N3O+ 3 162.0662 -0.7
  178.0433 C8H8N3S+ 6 178.0433 -0.43
  190.0974 C10H12N3O+ 3 190.0975 -0.21
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0386 65646.7 7
  59.9902 10750.4 1
  64.9786 62423.5 7
  65.0385 99094.7 11
  74.0963 10945.4 1
  77.0386 45262.2 5
  91.0542 18430.3 2
  92.0494 958569.7 108
  93.0572 43523.2 4
  95.0491 183517.6 20
  96.9508 243493.1 27
  104.0494 232890 26
  105.0447 83732.3 9
  106.0652 15130.7 1
  107.0601 11759.9 1
  110.0599 35367.1 4
  110.9664 16502 1
  112.9998 19950.2 2
  114.9613 5321225.5 603
  116.0494 16159.1 1
  116.9655 18515.6 2
  117.0446 25521.6 2
  118.0525 12528.3 1
  119.0604 6514820.5 739
  120.0681 752481.9 85
  123.0549 10210.1 1
  124.0216 9428.1 1
  124.0757 17777.3 2
  124.9822 36101.9 4
  128.9769 182308 20
  132.9717 45652.6 5
  135.0552 19997.5 2
  136.0214 23518.3 2
  145.0396 572611.4 64
  146.9876 33118.8 3
  147.0914 13043.6 1
  151.0325 21142.4 2
  162.0661 8805887 999
  178.0433 758804.2 86
  190.0974 19959.8 2
//