ACCESSION: MSBNK-Athens_Univ-AU257504
RECORD_TITLE: Pirimiphos-methyl; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.413 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$FOCUSED_ION: BASE_PEAK 306.1039
MS$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: splash10-03ki-0900000000-da9c7e07e169b91c33b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0555 C5H6N3+ 4 108.0556 -0.72
109.0755 C6H9N2+ 5 109.076 -5.07
118.0048 C7H2O2+ 4 118.0049 -1.28
119.0591 H12N2O3P+ 6 119.058 9.38
121.0621 C6H7N3+ 5 121.0634 -10.82
123.0544 C6H7N2O+ 3 123.0553 -7.02
123.0908 C7H11N2+ 6 123.0917 -7.2
124.0944 C6[13]CH11N2+ 1 124.0956 -9.18
124.9812 C4HN2OS+ 4 124.9804 6.54
125.9841 C3[13]CHN2OS+ 1 125.9843 -1.67
126.9767 C4HN2O[34]S+ 1 126.9768 -0.78
127.0147 H6N3O3P+ 4 127.0141 4.2
134.0701 C7H8N3+ 6 134.0713 -8.69
134.9654 CH2N3OPS+ 3 134.9651 2.77
135.0774 H14N3O3P+ 6 135.0767 4.99
136.086 C7H10N3+ 6 136.0869 -6.49
137.0106 C6H3NO3+ 4 137.0107 -0.72
137.0697 C7H9N2O+ 3 137.0709 -8.84
137.0891 C6[13]CH10N3+ 1 137.0908 -12.66
137.1061 CH18N2O3P+ 6 137.105 8.37
138.0655 C6H8N3O+ 4 138.0662 -4.82
140.0272 C5H6N3S+ 7 140.0277 -3.18
140.0807 C6H10N3O+ 4 140.0818 -7.94
142.9916 C4H3N2O2S+ 6 142.991 4.21
143.9944 C3[13]CH3N2O2S+ 1 143.9949 -3.24
144.9868 C4H3N2O2[34]S+ 1 144.9873 -3.83
147.0306 C8H5NO2+ 2 147.0315 -5.74
147.115 C4H20O3P+ 6 147.1145 3.56
149.0349 C3H8N3O2P+ 5 149.0349 0.3
150.0306 C8H6O3+ 6 150.0311 -3.57
151.0255 C7H5NO3+ 3 151.0264 -6.23
152.0288 C6[13]CH5NO3+ 1 152.0303 -9.93
152.0804 C7H10N3O+ 4 152.0818 -9.17
152.9754 C5HN2O2S+ 6 152.9753 0.48
153.0464 C8H10OP+ 8 153.0464 -0.06
154.0417 C7H9NOP+ 7 154.0416 0.43
156.0579 C7H11NOP+ 7 156.0573 3.72
159.0306 C9H5NO2+ 2 159.0315 -5.49
163.0074 C8H5NOS+ 5 163.0086 -7.57
164.1172 C6H16N2O3+ 6 164.1155 10.07
165.0409 C8H7NO3+ 5 165.042 -7.15
165.1206 C5[13]CH16N2O3+ 1 165.1194 6.69
166.0426 C7H8N3S+ 7 166.0433 -4.53
166.096 C8H12N3O+ 4 166.0975 -9.01
166.9916 C10H2NP+ 8 166.9919 -1.76
167.9865 C5H2N3O2S+ 8 167.9862 1.67
168.058 C8H11NOP+ 7 168.0573 4.44
168.1118 C8H14N3O+ 4 168.1131 -8.01
169.0621 C7[13]CH11NOP+ 1 169.0612 5.38
169.1155 C7[13]CH14N3O+ 1 169.117 -9.28
175.9911 C7H2N3OS+ 4 175.9913 -1.06
177.0411 C9H7NO3+ 6 177.042 -5.47
179.057 C9H9NO3+ 6 179.0577 -3.84
180.0595 C8[13]CH9NO3+ 1 180.0616 -11.41
182.0726 CH17N3O3PS+ 9 182.0723 1.63
184.0888 C9H15NOP+ 9 184.0886 0.97
191.0553 C10H9NO3+ 5 191.0577 -12.75
194.1283 C10H16N3O+ 3 194.1288 -2.41
196.0881 C2H19N3O3PS+ 8 196.0879 0.87
196.1432 C10H18N3O+ 1 196.1444 -6.52
197.1463 C9[13]CH18N3O+ 1 197.1483 -10.14
207.0884 C11H13NO3+ 6 207.089 -3.01
208.0197 C6H11NO3PS+ 5 208.0192 2.5
218.0135 C11H7O3P+ 6 218.0127 3.7
233.0149 C7H10N2O3PS+ 4 233.0144 2.09
236.0247 C10H8N2O3S+ 4 236.025 -1.36
244.0858 C9H15N3O3P+ 3 244.0846 5.15
246.0452 C8H13N3O2PS+ 3 246.0461 -3.56
247.0485 C7[13]CH13N3O2PS+ 1 247.05 -5.75
250.04 C11H10N2O3S+ 3 250.0407 -2.54
264.0573 C8H15N3O3PS+ 2 264.0566 2.45
274.0768 C10H17N3O2PS+ 1 274.0774 -2.22
278.0714 C9H17N3O3PS+ 1 278.0723 -3.06
279.0747 C8[13]CH17N3O3PS+ 1 279.0762 -5.17
306.1028 C11H21N3O3PS+ 1 306.1036 -2.6
307.1063 C10[13]CH21N3O3PS+ 1 307.1075 -3.7
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
108.0555 3760 17
109.0755 1296 5
118.0048 1304 5
119.0591 4224 19
121.0621 2048 9
123.0544 4016 18
123.0908 15496 70
124.0944 1544 6
124.9812 128940 583
125.9841 3136 14
126.9767 5324 24
127.0147 1884 8
134.0701 3088 13
134.9654 8716 39
135.0774 1912 8
136.086 160196 724
137.0106 2440 11
137.0697 1264 5
137.0891 12564 56
137.1061 1780 8
138.0655 1400 6
140.0272 1232 5
140.0807 10660 48
142.9916 70912 320
143.9944 2376 10
144.9868 3176 14
147.0306 1948 8
147.115 2520 11
149.0349 2220 10
150.0306 3552 16
151.0255 58208 263
152.0288 2660 12
152.0804 4744 21
152.9754 4156 18
153.0464 1656 7
154.0417 2376 10
156.0579 3544 16
159.0306 6000 27
163.0074 1864 8
164.1172 220828 999
165.0409 9540 43
165.1206 19268 87
166.0426 3816 17
166.096 2716 12
166.9916 1180 5
167.9865 3560 16
168.058 9892 44
168.1118 40384 182
169.0621 1388 6
169.1155 4428 20
175.9911 2444 11
177.0411 1160 5
179.057 46252 209
180.0595 3392 15
182.0726 3932 17
184.0888 3288 14
191.0553 1468 6
194.1283 1508 6
196.0881 1456 6
196.1432 10324 46
197.1463 1708 7
207.0884 10288 46
208.0197 2464 11
218.0135 6972 31
233.0149 3644 16
236.0247 9804 44
244.0858 1216 5
246.0452 14856 67
247.0485 1308 5
250.04 4228 19
264.0573 2556 11
274.0768 4000 18
278.0714 9808 44
279.0747 1460 6
306.1028 8788 39
307.1063 1404 6
//
