ACCESSION: MSBNK-LCSB-LU101805
RECORD_TITLE: Isazofos; 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 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 9178
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9174
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 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$CHROMATOGRAPHY: RETENTION_TIME 17.724 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 15245750.5
MS$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$SPLASH: splash10-02t9-0900000000-402de984e546dac61c00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 2 53.0022 1.11
59.024 CH3N2O+ 1 59.024 0.63
61.9791 HNOP+ 2 61.979 0.85
64.9786 H2O2P+ 2 64.9787 -0.69
75.0011 CH3N2S+ 1 75.0011 -0.18
76.99 CH2ClN2+ 2 76.9901 -1.12
77.9979 CH3ClN2+ 3 77.9979 -0.4
78.9401 OPS+ 2 78.9402 -1.67
78.9943 CH4O2P+ 3 78.9943 -0.1
84.0192 C2H2N3O+ 1 84.0192 -0.2
92.001 CH3ClN3+ 5 92.001 -0.35
96.9508 H2O2PS+ 2 96.9508 0.1
98.9842 CH4ClO3+ 1 98.9843 -1.75
102.9693 C2ClN2O+ 2 102.9694 -0.2
109.0048 C2H6O3P+ 5 109.0049 -1.05
110.9663 CH4O2PS+ 3 110.9664 -0.69
112.9997 C2H6ClO3+ 3 113 -2.74
114.9613 H4O3PS+ 2 114.9613 -0.24
116.9657 C4H3ClP+ 4 116.9655 1.34
119.9959 C2H3ClN3O+ 6 119.9959 -0.47
120.9795 CH2N2O3P+ 2 120.9798 -1.76
124.9819 C2H6O2PS+ 5 124.9821 -1.64
128.9769 CH6O3PS+ 5 128.977 -0.49
132.9718 C3H3ClN2P+ 5 132.9717 1.2
134.9956 C3H4ClN2O2+ 4 134.9956 0.41
135.973 C2H3ClN3S+ 8 135.9731 -0.24
146.9874 C4H5ClN2P+ 7 146.9873 0.52
148.0272 C4H7ClN3O+ 6 148.0272 -0.04
162.043 C5H9ClN3O+ 6 162.0429 0.64
215.9387 C6HClN2O3S+ 3 215.9391 -1.66
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0023 27086.1 3
59.024 10033.2 1
61.9791 18441.9 2
64.9786 197245.8 26
75.0011 51320.7 7
76.99 339693.4 46
77.9979 27170 3
78.9401 16056.8 2
78.9943 9369.9 1
84.0192 215742.3 29
92.001 138848.8 18
96.9508 163379.3 22
98.9842 19953.5 2
102.9693 374621.1 51
109.0048 8932.9 1
110.9663 11537.3 1
112.9997 19825.6 2
114.9613 6087331.5 832
116.9657 15626.9 2
119.9959 7305634.5 999
120.9795 22469.6 3
124.9819 7677.5 1
128.9769 212498.3 29
132.9718 57613.1 7
134.9956 18297.8 2
135.973 560365.7 76
146.9874 55418.4 7
148.0272 30796.5 4
162.043 9294.4 1
215.9387 7576 1
//
