ACCESSION: MSBNK-LCSB-LU062305
RECORD_TITLE: Pirimiphos-ethyl; 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 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 10138
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10137
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 19.447 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 92931425.3125
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: splash10-0h2b-4900000000-5e1436a0999b1fecf14e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.63
56.0495 C3H6N+ 1 56.0495 0.44
58.0652 C3H8N+ 1 58.0651 0.61
58.995 C2H3S+ 1 58.995 0.36
59.9903 CH2NS+ 1 59.9902 0.31
64.9787 H2O2P+ 1 64.9787 -0.48
66.0213 C3H2N2+ 1 66.0212 1.16
66.0338 C4H4N+ 2 66.0338 -0.85
67.029 C3H3N2+ 1 67.0291 -0.51
68.0131 C3H2NO+ 1 68.0131 -0.58
68.0495 C4H6N+ 2 68.0495 0.08
69.0083 C2HN2O+ 1 69.0083 -0.57
70.0651 C4H8N+ 2 70.0651 -0.2
71.0603 C3H7N2+ 1 71.0604 -0.61
72.0445 C3H6NO+ 1 72.0444 1.03
72.0807 C4H10N+ 2 72.0808 -1.09
74.0964 C4H12N+ 2 74.0964 -0.82
78.9402 OPS+ 1 78.9402 -0.42
82.0652 C5H8N+ 2 82.0651 0.85
82.9949 C4H3S+ 2 82.995 -1.74
83.0604 C4H7N2+ 2 83.0604 -0.09
84.0444 C4H6NO+ 2 84.0444 0.11
84.9855 C2HN2S+ 1 84.9855 0.06
85.0107 C4H5S+ 2 85.0106 0.08
88.0215 C3H6NS+ 1 88.0215 -0.17
93.0446 C5H5N2+ 2 93.0447 -1.11
94.0652 C6H8N+ 3 94.0651 0.35
95.0604 C5H7N2+ 2 95.0604 0.15
96.9508 H2O2PS+ 1 96.9508 0.45
97.0397 C4H5N2O+ 2 97.0396 0.13
98.0965 C6H12N+ 3 98.0964 0.97
99.0917 C5H11N2+ 2 99.0917 0.02
100.0215 C4H6NS+ 2 100.0215 -0.45
101.0167 C3H5N2S+ 1 101.0168 -0.61
107.0604 C6H7N2+ 3 107.0604 0.33
108.0556 C5H6N3+ 2 108.0556 -0.24
109.0049 C2H6O3P+ 2 109.0049 -0.06
109.0396 C5H5N2O+ 2 109.0396 0.06
109.076 C6H9N2+ 3 109.076 -0.09
110.0473 C5H6N2O+ 2 110.0475 -1.16
110.9664 CH4O2PS+ 1 110.9664 -0.21
111.0263 C6H7S+ 2 111.0263 0.12
111.0917 C6H11N2+ 4 111.0917 -0.02
112.0216 C5H6NS+ 2 112.0215 0.39
112.0757 C6H10NO+ 2 112.0757 -0.34
112.9998 C3HN2O3+ 1 112.9982 14.12
113.0168 C4H5N2S+ 3 113.0168 -0.16
114.9613 H4O3PS+ 1 114.9613 0.08
115.0324 C4H7N2S+ 4 115.0324 -0.22
116.0528 C5H10NS+ 2 116.0528 -0.47
119.0602 C7H7N2+ 3 119.0604 -1.75
120.0682 C7H8N2+ 4 120.0682 0.08
122.9956 CH4N2O3P+ 2 122.9954 1.8
123.0917 C7H11N2+ 4 123.0917 0.55
125.0168 C5H5N2S+ 4 125.0168 0.16
126.0246 C5H6N2S+ 4 126.0246 0.13
126.0372 C6H8NS+ 2 126.0372 0.23
126.0662 C5H8N3O+ 3 126.0662 -0.08
127.0324 C5H7N2S+ 4 127.0324 0.03
128.0527 C6H10NS+ 2 128.0528 -1.1
128.9769 CH6O3PS+ 3 128.977 -0.6
132.972 C6NOP+ 2 132.9712 6.03
134.0716 C7H8N3+ 4 134.0713 2.3
136.0215 C7H6NS+ 2 136.0215 -0.43
136.0869 C7H10N3+ 4 136.0869 0.18
137.071 C7H9N2O+ 3 137.0709 0.24
138.0245 C6H6N2S+ 4 138.0246 -0.58
138.066 C6H8N3O+ 3 138.0662 -1.71
139.123 C8H15N2+ 4 139.123 0
141.0354 C5H7N3S+ 5 141.0355 -0.49
141.1023 C7H13N2O+ 3 141.1022 0.09
142.0434 C5H8N3S+ 5 142.0433 0.06
142.9928 C2H8O3PS+ 4 142.9926 1.21
143.0637 C6H11N2S+ 4 143.0637 -0.15
152.0818 C7H10N3O+ 3 152.0818 0
153.0481 C7H9N2S+ 4 153.0481 0.04
154.0433 C6H8N3S+ 5 154.0433 -0.02
154.0975 C7H12N3O+ 3 154.0975 -0.16
157.0794 C7H13N2S+ 4 157.0794 -0.08
164.1183 C9H14N3+ 5 164.1182 0.17
166.0977 C8H12N3O+ 3 166.0975 1.17
168.059 C7H10N3S+ 6 168.059 0.32
169.0666 C7H11N3S+ 7 169.0668 -1.11
170.0746 C7H12N3S+ 6 170.0746 -0.19
180.1134 C9H14N3O+ 3 180.1131 1.29
182.1288 C9H16N3O+ 3 182.1288 0.22
196.0902 C9H14N3S+ 6 196.0903 -0.26
198.106 C9H16N3S+ 6 198.1059 0.17
232.03 C11H8N2O2S+ 5 232.0301 -0.49
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
54.0339 21371.4 2
56.0495 27198.9 3
58.0652 22867.1 2
58.995 303916 33
59.9903 136416 15
64.9787 299595.5 33
66.0213 15514.9 1
66.0338 132822.3 14
67.029 3856196 431
68.0131 39647.3 4
68.0495 84877.5 9
69.0083 264496.4 29
70.0651 302367.9 33
71.0603 2578993 288
72.0445 30746 3
72.0807 75290 8
74.0964 435695.9 48
78.9402 51526.5 5
82.0652 38585.6 4
82.9949 77933.7 8
83.0604 516735 57
84.0444 3401977.5 380
84.9855 379449.9 42
85.0107 46081.8 5
88.0215 377776.9 42
93.0446 19169.6 2
94.0652 263934.8 29
95.0604 1522632.5 170
96.9508 775439.9 86
97.0397 218890.1 24
98.0965 238244.7 26
99.0917 8762867 979
100.0215 5893985.5 659
101.0167 22031.3 2
107.0604 17174.6 1
108.0556 5651189.5 631
109.0049 535169.7 59
109.0396 1384690 154
109.076 391397.6 43
110.0473 25671.6 2
110.9664 65376.6 7
111.0263 81266 9
111.0917 55381.6 6
112.0216 287933.3 32
112.0757 115404.5 12
112.9998 31667.1 3
113.0168 390557.2 43
114.9613 6080772 680
115.0324 1093080.6 122
116.0528 330337 36
119.0602 70929.1 7
120.0682 86783 9
122.9956 27905.2 3
123.0917 101177.1 11
125.0168 1656537.2 185
126.0246 45808.3 5
126.0372 160937.7 17
126.0662 885161.1 98
127.0324 195842.7 21
128.0527 133007.1 14
128.9769 216893.5 24
132.972 23962.6 2
134.0716 18031.5 2
136.0215 101350.7 11
136.0869 1039661.2 116
137.071 1341974.6 150
138.0245 23314.5 2
138.066 75224.2 8
139.123 679094.1 75
141.0354 278767.2 31
141.1023 90924.1 10
142.0434 4119748.2 460
142.9928 14814.1 1
143.0637 60542.4 6
152.0818 74533.2 8
153.0481 2105350.8 235
154.0433 336801.2 37
154.0975 3096233.8 346
157.0794 451874.3 50
164.1183 1009448.6 112
166.0977 15591.6 1
168.059 494669.2 55
169.0666 48300.2 5
170.0746 8932865 999
180.1134 79966.6 8
182.1288 1569092.6 175
196.0902 221478.6 24
198.106 2975526.2 332
232.03 19184 2
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