ACCESSION: MSBNK-LCSB-LU119306
RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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

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
//