ACCESSION: MSBNK-LCSB-LU101802
RECORD_TITLE: Isazofos; LC-ESI-QFT; MS2; CE: 30; 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 1018
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9212
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9210
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Isazofos
CH$NAME: (5-chloro-1-propan-2-yl-1,2,4-triazol-3-yl)oxy-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H17ClN3O3PS
CH$EXACT_MASS: 313.0417
CH$SMILES: CCOP(=S)(OCC)OC1=NN(C(C)C)C(Cl)=N1
CH$IUPAC: InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3
CH$LINK: CAS
42509-80-8
CH$LINK: CHEBI
82135
CH$LINK: KEGG
C19001
CH$LINK: PUBCHEM
CID:39223
CH$LINK: INCHIKEY
XRHGWAGWAHHFLF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35885
AC$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 30
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$CHROMATOGRAPHY: RETENTION_TIME 17.724 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 314.049
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17691535.875
MS$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$SPLASH: splash10-03di-0910000000-a71f0fee396ddb627b94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9792 CHClN+ 2 61.9792 0.52
96.9506 H2O2PS+ 2 96.9508 -1.23
114.9613 H4O3PS+ 2 114.9613 -0.38
119.9958 C2H3ClN3O+ 6 119.9959 -0.59
124.982 C2H6O2PS+ 5 124.9821 -0.78
128.9768 CH6O3PS+ 5 128.977 -1.43
132.9718 C3H3ClN2P+ 5 132.9717 1.2
135.973 C2H3ClN3S+ 8 135.9731 -0.58
142.9926 C2H8O3PS+ 6 142.9926 -0.19
148.0271 C4H7ClN3O+ 6 148.0272 -0.55
153.0133 C4H10O2PS+ 6 153.0134 -0.72
162.0427 C4H9N3O2P+ 6 162.0427 0.32
164.0042 C3H7N3OPS+ 9 164.0042 0.2
171.0238 C4H12O3PS+ 6 171.0239 -0.72
178.0201 C5H9ClN3S+ 8 178.02 0.49
185.0395 C5H14O3PS+ 7 185.0396 -0.39
190.0739 C6H13N3O2P+ 5 190.074 -0.61
215.9393 C2H4ClN3O3PS+ 2 215.9394 -0.55
243.9706 C4H8ClN3O3PS+ 3 243.9707 -0.48
257.9861 C9H7ClN2O3S+ 3 257.986 0.17
272.0018 C6H12ClN3O3PS+ 2 272.002 -0.58
286.0174 C7H14ClN3O3PS+ 1 286.0177 -0.75
314.0488 C9H18ClN3O3PS+ 1 314.049 -0.35
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
61.9792 7706.9 1
96.9506 43871.8 6
114.9613 2550940.2 387
119.9958 3797484.8 576
124.982 86321.3 13
128.9768 71008.3 10
132.9718 25278.3 3
135.973 374631.7 56
142.9926 129418.4 19
148.0271 240820.8 36
153.0133 220470.3 33
162.0427 6579176.5 999
164.0042 30465.8 4
171.0238 1150935.4 174
178.0201 54114.9 8
185.0395 71144.6 10
190.0739 73356.9 11
215.9393 476773.4 72
243.9706 802687.4 121
257.9861 52744.8 8
272.0018 530764.7 80
286.0174 203116.6 30
314.0488 253964.8 38
//
