ACCESSION: MSBNK-LCSB-LU062306
RECORD_TITLE: Pirimiphos-ethyl; 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 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 10096
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10095
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 19.447 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 99262956.53125
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: splash10-11wa-6900000000-b21ac8fa7a986432d6a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.77
56.0494 C3H6N+ 1 56.0495 -1.47
58.0652 C3H8N+ 1 58.0651 1.79
58.995 C2H3S+ 1 58.995 -0.22
59.9902 CH2NS+ 1 59.9902 -0.2
64.9787 H2O2P+ 1 64.9787 -0.25
66.0213 C3H2N2+ 1 66.0212 1.5
66.0338 C4H4N+ 2 66.0338 -0.5
67.029 C3H3N2+ 1 67.0291 -0.51
68.013 C3H2NO+ 1 68.0131 -0.69
68.0494 C4H6N+ 2 68.0495 -0.92
69.0083 C2HN2O+ 1 69.0083 -0.35
70.0651 C4H8N+ 2 70.0651 -0.64
71.0603 C3H7N2+ 1 71.0604 -0.4
72.0444 C3H6NO+ 1 72.0444 0.08
72.0807 C4H10N+ 2 72.0808 -0.88
74.0963 C4H12N+ 2 74.0964 -1.03
78.9401 OPS+ 1 78.9402 -0.71
82.0651 C5H8N+ 2 82.0651 -0.55
82.9949 C4H3S+ 2 82.995 -0.73
83.0604 C4H7N2+ 2 83.0604 -0.19
84.0444 C4H6NO+ 2 84.0444 0.11
84.9855 C2HN2S+ 1 84.9855 -0.3
85.0107 C4H5S+ 2 85.0106 0.26
88.0216 C3H6NS+ 1 88.0215 0.09
93.0448 C5H5N2+ 2 93.0447 0.94
94.0652 C6H8N+ 3 94.0651 0.6
95.0604 C5H7N2+ 2 95.0604 0.15
96.9508 H2O2PS+ 1 96.9508 0.3
97.0397 C4H5N2O+ 2 97.0396 0.36
99.0917 C5H11N2+ 2 99.0917 0.02
100.0215 C4H6NS+ 2 100.0215 -0.37
101.0168 C3H5N2S+ 1 101.0168 0.52
107.0605 C6H7N2+ 4 107.0604 1.26
108.0556 C5H6N3+ 2 108.0556 -0.17
109.0049 C2H6O3P+ 2 109.0049 0.01
109.0397 C5H5N2O+ 2 109.0396 0.13
109.076 C6H9N2+ 3 109.076 -0.44
110.0476 C5H6N2O+ 3 110.0475 0.85
110.9665 CH4O2PS+ 1 110.9664 0.68
111.0264 C6H7S+ 2 111.0263 0.67
111.0917 C6H11N2+ 4 111.0917 0.39
112.0215 C5H6NS+ 2 112.0215 -0.43
112.0758 C6H10NO+ 2 112.0757 1.02
113.0168 C4H5N2S+ 3 113.0168 -0.03
114.9613 H4O3PS+ 1 114.9613 0.08
115.0324 C4H7N2S+ 4 115.0324 -0.09
116.0528 C5H10NS+ 2 116.0528 -0.67
119.0604 C7H7N2+ 4 119.0604 0.11
120.0682 C7H8N2+ 4 120.0682 -0.05
122.9954 CH4N2O3P+ 2 122.9954 0.19
125.0168 C5H5N2S+ 4 125.0168 0.16
126.0248 C5H6N2S+ 4 126.0246 1.04
126.0372 C6H8NS+ 2 126.0372 -0.32
126.0662 C5H8N3O+ 3 126.0662 -0.14
127.0324 C5H7N2S+ 4 127.0324 -0.27
128.053 C6H10NS+ 2 128.0528 1.05
128.977 CH6O3PS+ 3 128.977 -0.01
132.9718 C6NOP+ 2 132.9712 4.54
134.0714 C7H8N3+ 4 134.0713 1.28
136.0216 C7H6NS+ 2 136.0215 0.24
136.0869 C7H10N3+ 4 136.0869 0.18
137.071 C7H9N2O+ 3 137.0709 0.24
138.0246 C6H6N2S+ 4 138.0246 -0.36
138.0663 C6H8N3O+ 3 138.0662 0.83
139.1231 C8H15N2+ 4 139.123 0.55
141.0354 C5H7N3S+ 5 141.0355 -0.6
142.0434 C5H8N3S+ 5 142.0433 0.17
143.0638 C6H11N2S+ 4 143.0637 0.6
152.0819 C7H10N3O+ 3 152.0818 0.2
153.0481 C7H9N2S+ 4 153.0481 0.04
154.0433 C6H8N3S+ 5 154.0433 -0.32
154.0974 C7H12N3O+ 3 154.0975 -0.26
157.0794 C7H13N2S+ 4 157.0794 0.22
164.1181 C9H14N3+ 5 164.1182 -0.58
168.059 C7H10N3S+ 6 168.059 0.14
170.0746 C7H12N3S+ 6 170.0746 -0.19
180.1134 C9H14N3O+ 3 180.1131 1.72
182.1289 C9H16N3O+ 3 182.1288 0.39
196.0905 C9H14N3S+ 6 196.0903 1.22
198.1059 C9H16N3S+ 6 198.1059 -0.14
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
54.0339 50792.7 7
56.0494 84586.5 11
58.0652 29408.8 4
58.995 530961.1 73
59.9902 256079.5 35
64.9787 744455.9 103
66.0213 22235.4 3
66.0338 313414.6 43
67.029 6298792.5 874
68.013 148397 20
68.0494 119383.8 16
69.0083 699879.7 97
70.0651 184625.3 25
71.0603 3859466.5 535
72.0444 16222.4 2
72.0807 78308.2 10
74.0963 302428.8 41
78.9401 172689.3 23
82.0651 65014.4 9
82.9949 338844.4 47
83.0604 437657.1 60
84.0444 3791189.2 526
84.9855 776295.2 107
85.0107 78600.1 10
88.0216 261475.7 36
93.0448 40940.3 5
94.0652 337655.7 46
95.0604 1015466.9 140
96.9508 796928.1 110
97.0397 160746.8 22
99.0917 5597066 776
100.0215 7197097 999
101.0168 28428.3 3
107.0605 28047.7 3
108.0556 4689336.5 650
109.0049 418793.8 58
109.0397 1773768.8 246
109.076 273040.3 37
110.0476 30646 4
110.9665 49425.3 6
111.0264 51309.6 7
111.0917 27947 3
112.0215 317411.6 44
112.0758 63530.1 8
113.0168 319901.6 44
114.9613 5909158 820
115.0324 1058655.9 146
116.0528 72798.3 10
119.0604 66666.7 9
120.0682 99433.8 13
122.9954 29583.4 4
125.0168 2964754.8 411
126.0248 47269.3 6
126.0372 175263 24
126.0662 537306.8 74
127.0324 133404.7 18
128.053 70711.3 9
128.977 227434 31
132.9718 28116.2 3
134.0714 21688.9 3
136.0216 121342.2 16
136.0869 428699.2 59
137.071 941051.2 130
138.0246 27624 3
138.0663 115692.7 16
139.1231 215928.6 29
141.0354 337844.5 46
142.0434 2561910.5 355
143.0638 33797.7 4
152.0819 62839.3 8
153.0481 1339760 185
154.0433 480234.9 66
154.0974 1070902.6 148
157.0794 66120.5 9
164.1181 188764.1 26
168.059 441755.6 61
170.0746 2320936 322
180.1134 29384.7 4
182.1289 210347.7 29
196.0905 38501.6 5
198.1059 273075.1 37
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