ACCESSION: MSBNK-LCSB-LU062304
RECORD_TITLE: Pirimiphos-ethyl; LC-ESI-QFT; MS2; CE: 60; 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 623
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10152
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10151
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pirimiphos-ethyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H24N3O3PS
CH$EXACT_MASS: 333.1276
CH$SMILES: CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)N(CC)CC
CH$IUPAC: InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3
CH$LINK: CAS
23505-41-1
CH$LINK: CHEBI
82146
CH$LINK: KEGG
C19012
CH$LINK: PUBCHEM
CID:31957
CH$LINK: INCHIKEY
TZBPRYIIJAJUOY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29635
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 19.447 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 334.1349
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 86138471.10938
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: splash10-006t-1900000000-d925dc3432e9615e6901
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9951 C2H3S+ 1 58.995 1.01
59.9902 CH2NS+ 1 59.9902 -0.39
64.9786 H2O2P+ 1 64.9787 -1.19
66.0339 C4H4N+ 2 66.0338 1.23
67.029 C3H3N2+ 1 67.0291 -0.51
68.0494 C4H6N+ 2 68.0495 -1.6
69.0083 C2HN2O+ 1 69.0083 -1.01
70.0651 C4H8N+ 2 70.0651 -0.64
71.0603 C3H7N2+ 1 71.0604 -0.72
72.0806 C4H10N+ 2 72.0808 -1.84
74.0964 C4H12N+ 2 74.0964 -0.82
78.9401 OPS+ 1 78.9402 -1.19
83.0603 C4H7N2+ 2 83.0604 -0.55
84.0444 C4H6NO+ 2 84.0444 0.2
84.9855 C2HN2S+ 1 84.9855 0.06
88.0216 C3H6NS+ 1 88.0215 0.18
94.065 C6H8N+ 3 94.0651 -0.86
95.0604 C5H7N2+ 2 95.0604 0.31
96.9508 H2O2PS+ 1 96.9508 0.53
97.0396 C4H5N2O+ 2 97.0396 -0.19
98.0965 C6H12N+ 3 98.0964 0.51
99.0917 C5H11N2+ 2 99.0917 0.17
100.0215 C4H6NS+ 2 100.0215 -0.22
108.0556 C5H6N3+ 2 108.0556 -0.1
109.0049 C2H6O3P+ 2 109.0049 0.29
109.0396 C5H5N2O+ 2 109.0396 -0.22
109.0761 C6H9N2+ 4 109.076 0.26
110.9664 CH4O2PS+ 1 110.9664 -0.07
111.0263 C6H7S+ 2 111.0263 0.12
111.0916 C6H11N2+ 3 111.0917 -0.43
112.0216 C5H6NS+ 2 112.0215 0.18
112.0758 C6H10NO+ 2 112.0757 0.54
112.9998 C3HN2O3+ 1 112.9982 14.25
113.0168 C4H5N2S+ 3 113.0168 0.38
114.9613 H4O3PS+ 1 114.9613 0.14
115.0324 C4H7N2S+ 4 115.0324 -0.16
116.0528 C5H10NS+ 2 116.0528 -0.14
119.0604 C7H7N2+ 4 119.0604 0.04
120.0679 C7H8N2+ 3 120.0682 -2.15
123.0917 C7H11N2+ 4 123.0917 -0.14
124.982 C2H6O2PS+ 3 124.9821 -0.85
125.0168 C5H5N2S+ 4 125.0168 0.22
126.0373 C6H8NS+ 2 126.0372 0.47
126.0662 C5H8N3O+ 3 126.0662 0.11
127.0325 C5H7N2S+ 4 127.0324 0.63
128.0529 C6H10NS+ 2 128.0528 0.57
128.977 CH6O3PS+ 3 128.977 0.47
136.087 C7H10N3+ 4 136.0869 0.41
137.071 C7H9N2O+ 3 137.0709 0.47
138.0663 C6H8N3O+ 3 138.0662 0.5
139.123 C8H15N2+ 4 139.123 0.11
141.0355 C5H7N3S+ 5 141.0355 0.05
141.1023 C7H13N2O+ 3 141.1022 0.42
142.0434 C5H8N3S+ 5 142.0433 0.39
143.0637 C6H11N2S+ 4 143.0637 -0.26
152.0818 C7H10N3O+ 3 152.0818 0
153.0482 C7H9N2S+ 4 153.0481 0.43
154.0975 C7H12N3O+ 3 154.0975 0.04
157.0794 C7H13N2S+ 4 157.0794 0.22
164.1183 C9H14N3+ 5 164.1182 0.45
166.0975 C8H12N3O+ 3 166.0975 0.16
168.059 C7H10N3S+ 6 168.059 0.23
169.0668 C7H11N3S+ 6 169.0668 0.07
170.0746 C7H12N3S+ 6 170.0746 -0.1
180.1132 C9H14N3O+ 3 180.1131 0.45
182.1288 C9H16N3O+ 3 182.1288 0.31
196.0904 C9H14N3S+ 6 196.0903 0.67
198.106 C9H16N3S+ 6 198.1059 0.17
232.0302 C11H8N2O2S+ 5 232.0301 0.56
260.0619 C9H15N3O2PS+ 4 260.0617 0.83
278.0725 C9H17N3O3PS+ 3 278.0723 0.81
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
58.9951 70050 3
59.9902 44794.2 2
64.9786 74269.4 3
66.0339 28204.8 1
67.029 1366267.8 73
68.0494 35258 1
69.0083 64985.8 3
70.0651 207980.7 11
71.0603 729946.6 39
72.0806 81017.1 4
74.0964 332440.7 17
78.9401 25252.1 1
83.0603 266035.3 14
84.0444 1883064.2 100
84.9855 70946.4 3
88.0216 301145.8 16
94.065 97018.1 5
95.0604 1154676 61
96.9508 786426.1 42
97.0396 154221.5 8
98.0965 328325.4 17
99.0917 6481418 347
100.0215 2483815 133
108.0556 3705161.5 198
109.0049 629509.9 33
109.0396 582644.6 31
109.0761 307648.9 16
110.9664 66632.3 3
111.0263 27961.2 1
111.0916 79054.3 4
112.0216 74789.2 4
112.0758 101528.5 5
112.9998 43174.3 2
113.0168 241426.7 12
114.9613 5077387.5 272
115.0324 566349.2 30
116.0528 723849.4 38
119.0604 47742.7 2
120.0679 23564.1 1
123.0917 155920.5 8
124.982 30484.2 1
125.0168 428467.7 22
126.0373 43814 2
126.0662 548488.7 29
127.0325 187356.8 10
128.0529 141334.5 7
128.977 180455.8 9
136.087 1201095 64
137.071 831329.5 44
138.0663 22729.2 1
139.123 965609.6 51
141.0355 109439.4 5
141.1023 79531.6 4
142.0434 2842495.5 152
143.0637 73392.8 3
152.0818 57214 3
153.0482 1334134.5 71
154.0975 4987726 267
157.0794 1595060.6 85
164.1183 2671374 143
166.0975 29355.8 1
168.059 335860.3 18
169.0668 75309.8 4
170.0746 16336260 875
180.1132 113433.1 6
182.1288 7307197.5 391
196.0904 446200.9 23
198.106 18639624 999
232.0302 97623 5
260.0619 75285 4
278.0725 25242.2 1
//
