ACCESSION: MSBNK-LCSB-LU122505
RECORD_TITLE: Tebupirimfos; 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 1225
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10218
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10216
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Tebupirimfos
CH$NAME: (2-tert-butylpyrimidin-5-yl)oxy-ethoxy-propan-2-yloxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H23N2O3PS
CH$EXACT_MASS: 318.1167
CH$SMILES: CCOP(=S)(OC(C)C)OC1=CN=C(N=C1)C(C)(C)C
CH$IUPAC: InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3
CH$LINK: CAS
96182-53-5
CH$LINK: CHEBI
38951
CH$LINK: KEGG
C18692
CH$LINK: PUBCHEM
CID:93516
CH$LINK: INCHIKEY
AWYOMXWDGWUJHS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
84419
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.637 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 319.124
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28981147.75
MS$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$SPLASH: splash10-0udi-2900000000-820ede45d6c6bc5c4eff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -0.81
57.0699 C4H9+ 2 57.0699 -0.28
62.9452 PS+ 1 62.9453 -0.96
68.0493 C4H6N+ 2 68.0495 -2.03
69.0447 C3H5N2+ 1 69.0447 -0.43
70.0287 C3H4NO+ 1 70.0287 -0.73
81.07 C6H9+ 2 81.0699 1.36
82.0651 C5H8N+ 2 82.0651 -0.16
84.0808 C5H10N+ 2 84.0808 -0.1
94.0651 C6H8N+ 3 94.0651 -0.63
95.0239 C4H3N2O+ 1 95.024 -0.71
96.0444 C5H6NO+ 2 96.0444 -0.31
96.0807 C6H10N+ 3 96.0808 -1.11
97.0396 C4H5N2O+ 1 97.0396 -0.09
108.0808 C7H10N+ 3 108.0808 -0.16
109.0647 C7H9O+ 2 109.0648 -0.9
109.0759 C6H9N2+ 2 109.076 -0.93
110.0474 C5H6N2O+ 1 110.0475 -0.32
110.06 C6H8NO+ 2 110.06 -0.69
112.0088 C4H4N2S+ 2 112.009 -1.54
112.0757 C6H10NO+ 2 112.0757 -0.12
113.0167 C4H5N2S+ 2 113.0168 -0.48
114.9614 H4O3PS+ 1 114.9613 0.3
119.9667 C2H3NOPS+ 2 119.9667 -0.38
123.0552 C6H7N2O+ 2 123.0553 -0.36
124.0755 C7H10NO+ 2 124.0757 -1.22
125.1075 C7H13N2+ 3 125.1073 1.21
126.0245 C5H6N2S+ 3 126.0246 -0.59
126.0913 C7H12NO+ 2 126.0913 -0.06
127.0502 C5H7N2O2+ 2 127.0502 -0.3
136.0753 C8H10NO+ 2 136.0757 -2.71
137.0709 C7H9N2O+ 2 137.0709 0.03
138.0787 C7H10N2O+ 2 138.0788 -0.28
139.0323 C6H7N2S+ 3 139.0324 -1.21
143.0006 C4H4N2O2P+ 2 143.0005 0.67
149.9774 C3H5NO2PS+ 2 149.9773 0.55
151.0866 C8H11N2O+ 2 151.0866 0.08
152.0945 C8H12N2O+ 2 152.0944 0.5
153.1022 C8H13N2O+ 2 153.1022 -0.57
154.0555 C7H10N2S+ 5 154.0559 -2.5
158.9953 C4H4N2O3P+ 2 158.9954 -0.87
168.0714 C8H12N2S+ 5 168.0716 -1.05
169.0793 C8H13N2S+ 4 169.0794 -0.39
174.9724 C4H4N2O2PS+ 3 174.9726 -0.78
183.0317 C7H8N2O2P+ 2 183.0318 -0.54
199.063 C8H12N2O2P+ 2 199.0631 -0.48
215.0035 C11H5NO2S+ 3 215.0036 -0.16
216.0117 C7H9N2O2PS+ 2 216.0117 0.26
231.0351 C8H12N2O2PS+ 3 231.0352 -0.36
248.0379 C8H13N2O3PS+ 3 248.0379 -0.16
249.0455 C12H11NO3S+ 3 249.0454 0.2
263.0614 C9H16N2O3PS+ 3 263.0614 -0.08
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
53.0021 15734.7 1
57.0699 2190383.8 222
62.9452 10353 1
68.0493 10009.1 1
69.0447 201882.2 20
70.0287 111803.8 11
81.07 10576.3 1
82.0651 13309.6 1
84.0808 154602.2 15
94.0651 25322 2
95.0239 33805 3
96.0444 12139.2 1
96.0807 52092.8 5
97.0396 1263772.1 128
108.0808 57401.7 5
109.0647 13894.7 1
109.0759 25991.1 2
110.0474 142177.8 14
110.06 34590.7 3
112.0088 26572.4 2
112.0757 82174 8
113.0167 12802.2 1
114.9614 33146.5 3
119.9667 11279.7 1
123.0552 246758.8 25
124.0755 10706.4 1
125.1075 14154.9 1
126.0245 11186.9 1
126.0913 84837.2 8
127.0502 21269.6 2
136.0753 28826.6 2
137.0709 603242.3 61
138.0787 2309815.8 234
139.0323 16295.1 1
143.0006 33696 3
149.9774 56848 5
151.0866 16770.1 1
152.0945 21930.4 2
153.1022 9853007 999
154.0555 84102.9 8
158.9953 80439 8
168.0714 121467.6 12
169.0793 234937.3 23
174.9724 114594.9 11
183.0317 20749.4 2
199.063 487506.8 49
215.0035 23015.2 2
216.0117 92186.7 9
231.0351 732416.6 74
248.0379 17570.4 1
249.0455 43221.4 4
263.0614 139157.3 14
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