ACCESSION: MSBNK-Athens_Univ-AU257505
RECORD_TITLE: Pirimiphos-methyl; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2575
CH$NAME: Pirimiphos-methyl
CH$NAME: 4-dimethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H20N3O3PS
CH$EXACT_MASS: 305.0962991
CH$SMILES: CCN(CC)C1=NC(C)=CC(OP(=S)(OC)OC)=N1
CH$IUPAC: InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3
CH$LINK: CAS
29232-93-7
CH$LINK: CHEBI
38843
CH$LINK: KEGG
C18403
CH$LINK: PUBCHEM
CID:34526
CH$LINK: INCHIKEY
QHOQHJPRIBSPCY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
31773
CH$LINK: COMPTOX
DTXSID0024266
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.455 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 306.1043
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1036
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0fkc-0900000000-2dbaf0bdb980144de286
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0548 C5H6N3+ 4 108.0556 -7.34
109.004 H4N3O2P+ 4 109.0036 4.2
109.0584 C2H9N2O3+ 1 109.0608 -21.69
115.0524 C2H12O3P+ 6 115.0519 4.74
117.0685 CH13N2O2S+ 6 117.0692 -6.51
118.0038 C5N3O+ 3 118.0036 1.65
118.0504 H11N2O3P+ 5 118.0502 2.27
118.9989 C6HNO2+ 2 119.0002 -11.11
119.0595 C7H7N2+ 6 119.0604 -7.39
119.0842 CH15N2O2S+ 6 119.0849 -5.87
120.0549 C6H6N3+ 5 120.0556 -6.19
121.0613 C3H9N2O3+ 3 121.0608 4.19
122.0707 C6H8N3+ 5 122.0713 -4.37
123.0546 C6H7N2O+ 3 123.0553 -5.88
123.0908 C7H11N2+ 6 123.0917 -7.13
124.0611 C6H8N2O+ 2 124.0631 -16.61
124.0906 C3H14N3S+ 6 124.0903 2.54
124.981 C4HN2OS+ 4 124.9804 4.57
125.0154 C6H6OP+ 7 125.0151 2.23
125.9826 C3[13]CHN2OS+ 1 125.9843 -13.66
126.0227 C6H7OP+ 6 126.0229 -1.78
126.0376 C2H11N2PS+ 3 126.0375 0.83
126.9773 C4HN2O[34]S+ 1 126.9768 4.5
127.0142 H6N3O3P+ 4 127.0141 0.48
127.0313 C6H8OP+ 7 127.0307 4.73
132.0937 C6H15NP+ 6 132.0937 0.11
133.0625 C7H7N3+ 6 133.0634 -7.09
134.0702 C7H8N3+ 6 134.0713 -8.28
134.9655 C3H4O2PS+ 3 134.9664 -6.86
135.0191 C2H6N3O2P+ 4 135.0192 -0.83
135.0785 C7H9N3+ 6 135.0791 -4.11
136.0858 C7H10N3+ 6 136.0869 -8.58
136.9646 C3H4O2P[34]S+ 1 136.9628 13.49
137.0095 C6H3NO3+ 2 137.0107 -9.08
137.071 C7H9N2O+ 4 137.0709 0.61
137.0889 C6[13]CH10N3+ 1 137.0908 -14.36
137.1066 C8H13N2+ 6 137.1073 -5.58
138.0653 C6H8N3O+ 4 138.0662 -6.37
139.0304 C7H8OP+ 6 139.0307 -2.7
139.0713 C5H16PS+ 2 139.0705 6.02
140.0274 C5H6N3S+ 7 140.0277 -1.95
140.0807 C6H10N3O+ 4 140.0818 -8.25
141.0342 C6H8NOP+ 7 141.0338 2.6
141.0844 C5[13]CH10N3O+ 1 141.0857 -9.17
142.9914 C4H3N2O2S+ 6 142.991 2.82
143.995 C3[13]CH3N2O2S+ 1 143.9949 0.74
144.9874 C4H3N2O2[34]S+ 1 144.9873 0.57
147.0304 C8H5NO2+ 2 147.0315 -7.16
147.1156 C3H19N2O2S+ 6 147.1162 -4.01
148.0859 C8H10N3+ 6 148.0869 -6.82
149.0351 C3H8N3O2P+ 5 149.0349 1.54
149.094 C8H11N3+ 6 149.0947 -5.2
150.0311 C8H6O3+ 8 150.0311 -0.05
150.1024 C8H12N3+ 7 150.1026 -1.08
151.0255 C3H8N2O3P+ 3 151.0267 -7.72
152.0274 C2[13]CH8N2O3P+ 1 152.0306 -20.97
152.0807 C7H10N3O+ 4 152.0818 -7.39
152.9758 CH4N3O2PS+ 8 152.9756 1.3
153.0473 C7H9N2S+ 8 153.0481 -5.29
153.0856 C6H18PS+ 4 153.0861 -3.77
153.9715 C6H2O3S+ 6 153.9719 -2.6
154.0422 C9H4N3+ 7 154.04 14.24
154.0954 C6H19PS+ 4 154.094 9.16
155.0435 C8[13]CH4N3+ 1 155.0439 -2.57
156.0573 C7H11NOP+ 7 156.0573 0.13
159.0304 C9H5NO2+ 3 159.0315 -6.81
163.0088 C4H8N2OPS+ 4 163.0089 -0.62
164.1171 C9H14N3+ 6 164.1182 -6.99
165.0411 C8H7NO3+ 5 165.042 -5.65
165.1193 C8[13]CH14N3+ 1 165.1221 -17.02
166.0061 C6H4N3OS+ 6 166.007 -4.98
166.0421 C9H10OS+ 7 166.0447 -15.66
166.0961 C8H12N3O+ 4 166.0975 -8.44
166.9903 C6H3N2O2S+ 6 166.991 -3.99
167.0486 C8[13]CH10OS+ 1 167.0486 0.11
167.9863 C5H2N3O2S+ 7 167.9862 0.16
168.0579 C7H10N3S+ 7 168.059 -6.78
168.1119 C7H21PS+ 4 168.1096 13.43
169.0599 C6[13]CH10N3S+ 1 169.0629 -18
169.1151 C6[13]CH21PS+ 1 169.1135 9.55
170.0536 C7H10N3[34]S+ 1 170.0553 -9.95
175.9923 C9H4O2S+ 4 175.9927 -2.12
177.0421 C9H7NO3+ 6 177.042 0.33
179.0568 C9H9NO3+ 6 179.0577 -4.96
180.06 C8[13]CH9NO3+ 1 180.0616 -8.65
180.1132 C9H14N3O+ 5 180.1131 0.07
181.0666 C8H11N3S+ 7 181.0668 -1.45
182.0737 C8H12N3S+ 7 182.0746 -5.37
183.0786 C7[13]CH12N3S+ 1 183.0785 0.2
184.0891 C9H15NOP+ 8 184.0886 2.91
187.0658 C8H13NO2S+ 4 187.0662 -2.06
191.0592 C6H12N2O3P+ 7 191.058 6.2
194.1265 C10H16N3O+ 2 194.1288 -11.75
196.0874 C6H16N2O3S+ 8 196.0876 -1.28
196.145 C10H18N3O+ 1 196.1444 2.94
202.0386 C6H9N3O3P+ 6 202.0376 4.69
207.0883 C11H13NO3+ 6 207.089 -3.53
209.012 C8H6N2O3P+ 5 209.0111 4.74
214.0199 C7H9N3OPS+ 5 214.0198 0.2
218.015 C6H9N3O2PS+ 6 218.0148 0.94
236.0257 C6H11N3O3PS+ 4 236.0253 1.47
246.0442 C11H9N3O2P+ 3 246.0427 5.96
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
108.0548 1292 29
109.004 708 15
109.0584 332 7
115.0524 344 7
117.0685 596 13
118.0038 1064 24
118.0504 324 7
118.9989 1596 36
119.0595 1268 28
119.0842 688 15
120.0549 1244 28
121.0613 1068 24
122.0707 436 9
123.0546 2964 66
123.0908 2412 54
124.0611 1080 24
124.0906 344 7
124.981 44260 999
125.0154 2456 55
125.9826 1556 35
126.0227 480 10
126.0376 444 10
126.9773 2756 62
127.0142 1148 25
127.0313 332 7
132.0937 736 16
133.0625 368 8
134.0702 2528 57
134.9655 6244 140
135.0191 324 7
135.0785 608 13
136.0858 15644 353
136.9646 304 6
137.0095 4968 112
137.071 444 10
137.0889 1756 39
137.1066 552 12
138.0653 2028 45
139.0304 704 15
139.0713 356 8
140.0274 900 20
140.0807 5828 131
141.0342 1160 26
141.0844 636 14
142.9914 26968 608
143.995 1244 28
144.9874 1728 39
147.0304 756 17
147.1156 728 16
148.0859 668 15
149.0351 380 8
149.094 300 6
150.0311 716 16
150.1024 316 7
151.0255 24760 558
152.0274 976 22
152.0807 3376 76
152.9758 4780 107
153.0473 356 8
153.0856 564 12
153.9715 952 21
154.0422 4092 92
154.0954 444 10
155.0435 400 9
156.0573 1524 34
159.0304 1920 43
163.0088 512 11
164.1171 10872 245
165.0411 4480 101
165.1193 1200 27
166.0061 356 8
166.0421 3220 72
166.0961 2164 48
166.9903 316 7
167.0486 476 10
167.9863 924 20
168.0579 6036 136
168.1119 7376 166
169.0599 768 17
169.1151 740 16
170.0536 356 8
175.9923 676 15
177.0421 364 8
179.0568 6104 137
180.06 896 20
180.1132 372 8
181.0666 352 7
182.0737 1976 44
183.0786 300 6
184.0891 672 15
187.0658 344 7
191.0592 348 7
194.1265 356 8
196.0874 344 7
196.145 564 12
202.0386 340 7
207.0883 472 10
209.012 360 8
214.0199 304 6
218.015 1328 29
236.0257 1176 26
246.0442 644 14
//
