ACCESSION: MSBNK-LCSB-LU122506
RECORD_TITLE: Tebupirimfos; LC-ESI-QFT; MS2; CE: 90; 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 10208
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10207
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 31782061.25
MS$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$SPLASH: splash10-0zg0-5900000000-0549abd7f14ceca17813
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.85
57.0699 C4H9+ 2 57.0699 0.26
62.9453 PS+ 1 62.9453 0.92
67.0543 C5H7+ 2 67.0542 0.98
68.0495 C4H6N+ 2 68.0495 -0.35
69.0447 C3H5N2+ 1 69.0447 -0.1
70.0287 C3H4NO+ 1 70.0287 -0.07
74.0964 C4H12N+ 2 74.0964 -0.86
79.0543 C6H7+ 2 79.0542 1.07
81.0699 C6H9+ 2 81.0699 0.79
82.0651 C5H8N+ 2 82.0651 -0.25
84.0808 C5H10N+ 2 84.0808 0.53
86.0059 C3H4NS+ 1 86.0059 0.48
94.0652 C6H8N+ 3 94.0651 0.58
95.024 C4H3N2O+ 1 95.024 0.33
95.0604 C5H7N2+ 1 95.0604 0.32
96.0317 C4H4N2O+ 1 96.0318 -1.23
96.0444 C5H6NO+ 2 96.0444 0.41
96.0808 C6H10N+ 3 96.0808 -0.16
97.0397 C4H5N2O+ 1 97.0396 0.46
108.0808 C7H10N+ 3 108.0808 0.05
109.0649 C7H9O+ 2 109.0648 1.19
109.0761 C6H9N2+ 3 109.076 0.33
110.0475 C5H6N2O+ 2 110.0475 0.51
110.0599 C6H8NO+ 2 110.06 -0.9
111.0553 C5H7N2O+ 2 111.0553 0.07
112.009 C4H4N2S+ 2 112.009 -0.18
112.0757 C6H10NO+ 2 112.0757 0.22
113.0166 C4H5N2S+ 2 113.0168 -1.69
114.9613 H4O3PS+ 1 114.9613 -0.1
119.9668 C2H3NOPS+ 2 119.9667 0.51
123.0553 C6H7N2O+ 2 123.0553 0.13
125.1073 C7H13N2+ 3 125.1073 0.12
126.0247 C5H6N2S+ 3 126.0246 0.62
126.0914 C7H12NO+ 2 126.0913 0.67
127.0502 C5H7N2O2+ 2 127.0502 0.06
128.053 C6H10NS+ 2 128.0528 1.05
135.0917 C8H11N2+ 3 135.0917 0.49
136.0633 C7H8N2O+ 2 136.0631 1.58
137.071 C7H9N2O+ 2 137.0709 0.69
138.0788 C7H10N2O+ 2 138.0788 0.16
139.0324 C6H7N2S+ 3 139.0324 -0.11
143.0006 C4H4N2O2P+ 2 143.0005 0.77
149.9775 C3H5NO2PS+ 2 149.9773 0.95
151.0866 C8H11N2O+ 2 151.0866 0.29
152.0402 C7H8N2S+ 3 152.0403 -0.46
152.0946 C8H12N2O+ 2 152.0944 1.11
153.1023 C8H13N2O+ 2 153.1022 0.12
154.0559 C7H10N2S+ 4 154.0559 -0.42
158.9955 C4H4N2O3P+ 2 158.9954 0.47
168.0714 C8H12N2S+ 4 168.0716 -0.77
169.0795 C8H13N2S+ 4 169.0794 0.33
174.9727 C4H4N2O2PS+ 3 174.9726 0.71
183.0317 C7H8N2O2P+ 2 183.0318 -0.46
199.0631 C8H12N2O2P+ 2 199.0631 0.05
216.0119 C7H9N2O2PS+ 2 216.0117 0.97
231.0352 C8H12N2O2PS+ 3 231.0352 0.3
248.0384 C8H13N2O3PS+ 3 248.0379 1.87
263.0617 C9H16N2O3PS+ 3 263.0614 1.08
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
53.0022 58022.4 13
57.0699 3207531.2 773
62.9453 19128.4 4
67.0543 5174.9 1
68.0495 18399.4 4
69.0447 434696.7 104
70.0287 243490 58
74.0964 7148.1 1
79.0543 10213.4 2
81.0699 19815.3 4
82.0651 23270 5
84.0808 208399.1 50
86.0059 16369.5 3
94.0652 28126 6
95.024 39791.6 9
95.0604 30240.6 7
96.0317 5404.1 1
96.0444 14819.4 3
96.0808 69761.3 16
97.0397 1860148.2 448
108.0808 65905.4 15
109.0649 20169.1 4
109.0761 94779.2 22
110.0475 422087.3 101
110.0599 36325.5 8
111.0553 15262.4 3
112.009 28811.8 6
112.0757 48663.5 11
113.0166 22792.2 5
114.9613 38446.5 9
119.9668 24954.1 6
123.0553 914074.4 220
125.1073 14303.7 3
126.0247 17992.9 4
126.0914 85281.4 20
127.0502 53364.3 12
128.053 5904.8 1
135.0917 8632.1 2
136.0633 10508.6 2
137.071 923800.5 222
138.0788 2722800.2 656
139.0324 65199.4 15
143.0006 70524.2 17
149.9775 33921.8 8
151.0866 8315.8 2
152.0402 7435.3 1
152.0946 10071.9 2
153.1023 4141090.2 999
154.0559 98855.7 23
158.9955 61993.4 14
168.0714 61259.7 14
169.0795 78605.5 18
174.9727 53267.3 12
183.0317 32438.4 7
199.0631 409772.2 98
216.0119 41791.3 10
231.0352 116238.4 28
248.0384 8353.4 2
263.0617 24666.3 5
//
