ACCESSION: MSBNK-LCSB-LU101803
RECORD_TITLE: Isazofos; 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 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 9196
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9194
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.724 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 20877986.5
MS$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$SPLASH: splash10-02t9-0900000000-83b5d3a0f7677528f622
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 -0.4
64.9787 H2O2P+ 2 64.9787 -0.11
84.0192 C2H2N3O+ 1 84.0192 -0.11
96.9507 H2O2PS+ 2 96.9508 -0.21
102.9694 C2ClN2O+ 2 102.9694 -0.05
109.0049 C2H6O3P+ 5 109.0049 -0.49
110.9664 CH4O2PS+ 3 110.9664 -0.21
112.9998 C2H6ClO3+ 3 113 -2.13
114.9613 H4O3PS+ 2 114.9613 -0.24
116.9655 C4H3ClP+ 4 116.9655 -0.42
119.9958 C2H3ClN3O+ 6 119.9959 -0.59
124.9819 C2H6O2PS+ 5 124.9821 -1.21
128.9769 CH6O3PS+ 5 128.977 -0.6
132.9718 C3H3ClN2P+ 5 132.9717 0.97
135.973 C2H3ClN3S+ 8 135.9731 -0.24
142.9928 C3H8ClO2S+ 6 142.9928 -0.36
146.9874 C4H5ClN2P+ 7 146.9873 0.31
148.0271 C3H7N3O2P+ 6 148.027 0.53
153.0131 C4H10O2PS+ 6 153.0134 -2.02
162.0428 C5H9ClN3O+ 6 162.0429 -0.49
171.0238 C4H12O3PS+ 6 171.0239 -0.63
178.0199 C5H9ClN3S+ 9 178.02 -0.45
215.9393 C2H4ClN3O3PS+ 2 215.9394 -0.41
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
53.0022 11713.1 1
64.9787 15228.2 1
84.0192 9232.2 1
96.9507 209884.2 23
102.9694 12614 1
109.0049 17610.5 1
110.9664 13157.1 1
112.9998 17539.9 1
114.9613 5607879.5 635
116.9655 11574.8 1
119.9958 8815860 999
124.9819 134157 15
128.9769 170029.9 19
132.9718 50524.9 5
135.973 754287 85
142.9928 51439.1 5
146.9874 34735 3
148.0271 271066.1 30
153.0131 40544.5 4
162.0428 1625808.4 184
171.0238 195141.5 22
178.0199 18031.6 2
215.9393 299868 33
//