ACCESSION: MSBNK-LCSB-LU119305
RECORD_TITLE: Triazophos; LC-ESI-QFT; MS2; CE: 75; 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 9227
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9226
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 19540563.46875
MS$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$SPLASH: splash10-03xr-2900000000-b28dafa2f1aeb8b3084f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 2 53.0386 0.17
55.0178 C3H3O+ 1 55.0178 -0.43
59.9902 CH2NS+ 1 59.9902 -0.23
64.9786 H2O2P+ 1 64.9787 -0.66
65.0385 C5H5+ 2 65.0386 -0.67
74.0964 C4H12N+ 2 74.0964 -0.21
75.0011 CH3N2S+ 1 75.0011 -0.8
77.0384 C6H5+ 2 77.0386 -2.08
78.9402 OPS+ 1 78.9402 0.41
79.0541 C6H7+ 2 79.0542 -1.5
80.0495 C5H6N+ 2 80.0495 -0.05
80.9735 H2O3P+ 1 80.9736 -0.76
81.0335 C5H5O+ 2 81.0335 0.17
90.0338 C6H4N+ 3 90.0338 -0.49
91.0542 C7H7+ 2 91.0542 -0.16
92.0494 C6H6N+ 3 92.0495 -0.35
93.0573 C6H7N+ 3 93.0573 -0.41
94.0413 C6H6O+ 3 94.0413 -0.24
95.0491 C6H7O+ 3 95.0491 -0.29
96.9508 H2O2PS+ 1 96.9508 -0.08
103.0416 C7H5N+ 3 103.0417 -0.46
104.0494 C7H6N+ 3 104.0495 -0.42
105.0335 C7H5O+ 3 105.0335 -0.32
105.0447 C6H5N2+ 3 105.0447 -0.06
106.065 C7H8N+ 3 106.0651 -1.05
107.0602 C6H7N2+ 3 107.0604 -1.9
109.0106 C6H5S+ 2 109.0106 -0.45
109.0648 C7H9O+ 3 109.0648 -0.08
110.06 C6H8NO+ 2 110.06 -0.08
110.9664 CH4O2PS+ 1 110.9664 -0.01
111.0441 C6H7O2+ 3 111.0441 0.35
112.9997 C3HN2O3+ 1 112.9982 13.92
114.9613 H4O3PS+ 1 114.9613 -0.11
116.0495 C8H6N+ 4 116.0495 -0.14
116.9656 C3HO3S+ 2 116.9641 12.49
117.0447 C7H5N2+ 4 117.0447 -0.54
118.0524 C7H6N2+ 3 118.0525 -1.08
119.0604 C7H7N2+ 4 119.0604 -0.14
120.0681 C7H8N2+ 4 120.0682 -0.8
123.0552 C6H7N2O+ 3 123.0553 -0.69
124.0214 C6H6NS+ 2 124.0215 -0.95
124.0756 C7H10NO+ 2 124.0757 -0.69
124.9823 C2H6O2PS+ 3 124.9821 1.7
128.9769 CH6O3PS+ 3 128.977 -0.81
130.0401 C7H4N3+ 4 130.04 1.02
132.0442 C8H6NO+ 3 132.0444 -1.24
132.9718 C6NOP+ 2 132.9712 4.21
134.06 C8H8NO+ 3 134.06 -0.39
135.0552 C7H7N2O+ 3 135.0553 -0.34
136.0215 C7H6NS+ 2 136.0215 -0.41
144.0557 C8H6N3+ 4 144.0556 0.66
145.0396 C8H5N2O+ 3 145.0396 -0.34
146.9874 C7H2NOP+ 3 146.9869 3.87
151.0325 C7H7N2S+ 4 151.0324 0.65
161.0166 C8H5N2S+ 5 161.0168 -1.19
162.0661 C8H8N3O+ 3 162.0662 -0.42
178.0432 C8H8N3S+ 6 178.0433 -0.61
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
53.0386 223122.2 32
55.0178 11813.2 1
59.9902 21233.4 3
64.9786 203481.8 29
65.0385 549472.2 80
74.0964 9121.1 1
75.0011 7921.8 1
77.0384 91032.2 13
78.9402 28957.5 4
79.0541 30701.9 4
80.0495 7984.5 1
80.9735 7993.4 1
81.0335 18326.3 2
90.0338 9073.3 1
91.0542 51670.3 7
92.0494 2834558 413
93.0573 262242.1 38
94.0413 18377.1 2
95.0491 740647.3 108
96.9508 248525.4 36
103.0416 53469.4 7
104.0494 555580.2 81
105.0335 15404.1 2
105.0447 288890.7 42
106.065 27108.5 3
107.0602 42453.4 6
109.0106 7866.3 1
109.0648 8282.7 1
110.06 126874.8 18
110.9664 14089.7 2
111.0441 9886.8 1
112.9997 23302.7 3
114.9613 5554014 810
116.0495 26550.2 3
116.9656 18988 2
117.0447 68916.9 10
118.0524 39387 5
119.0604 6849634.5 999
120.0681 915377.6 133
123.0552 14413.1 2
124.0214 22550.4 3
124.0756 35725.6 5
124.9823 9871.8 1
128.9769 208439.3 30
130.0401 15305.8 2
132.0442 9601.5 1
132.9718 41812.5 6
134.06 13891.7 2
135.0552 27536.1 4
136.0215 25461.4 3
144.0557 17679 2
145.0396 611755.9 89
146.9874 35933.3 5
151.0325 22627 3
161.0166 7937 1
162.0661 2991710.2 436
178.0432 236126.6 34
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