ACCESSION: MSBNK-Athens_Univ-AU257506
RECORD_TITLE: Pirimiphos-methyl; LC-ESI-QTOF; MS2; CE: Ramp 21.7-32.6 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.7-32.6 eV
AC$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 11.440 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$FOCUSED_ION: BASE_PEAK 306.1053
MS$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: splash10-0a4i-1914000000-23d3d7de304e85ea1bdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0288 C3H3N2+ 1 67.0291 -4.14
68.0319 C2[13]CH3N2+ 1 68.033 -15.91
70.0395 C2H4N3+ 1 70.04 -6.24
70.0647 C4H8N+ 2 70.0651 -6.53
78.994 CH4O2P+ 1 78.9943 -4
84.0441 C4H6NO+ 2 84.0444 -3.04
88.0214 C3H6NS+ 1 88.0215 -1.56
95.0607 C5H7N2+ 3 95.0604 3.27
96.0646 C4[13]CH7N2+ 1 96.0643 3.66
100.0222 H9N2PS+ 2 100.0219 3.6
108.0569 C5H6N3+ 4 108.0556 11.49
109.0595 C4[13]CH6N3+ 1 109.0595 0.03
109.077 H15NO3S+ 5 109.0767 2.35
116.0536 CH13N2PS+ 2 116.0532 3.69
119.06 C7H7N2+ 6 119.0604 -3.06
123.0923 CH17NO3S+ 7 123.0924 -0.7
124.9822 C2H6O2PS+ 3 124.9821 1.12
127.0162 C7HN3+ 6 127.0165 -2.44
136.0871 C7H10N3+ 7 136.0869 1.6
137.0899 C6[13]CH10N3+ 1 137.0908 -6.75
142.9928 C2H8O3PS+ 6 142.9926 1.53
151.0262 C7H5NO3+ 5 151.0264 -1.52
164.1177 C9H14N3+ 7 164.1182 -3.39
165.1207 C8[13]CH14N3+ 1 165.1221 -8.44
168.1123 C8H14N3O+ 5 168.1131 -4.9
179.0574 C9H9NO3+ 5 179.0577 -1.8
196.144 C10H18N3O+ 1 196.1444 -2.17
207.089 C11H13NO3+ 6 207.089 0.1
223.066 C11H13NO2S+ 3 223.0662 -0.87
233.0145 C7H10N2O3PS+ 4 233.0144 0.21
236.0251 C10H8N2O3S+ 4 236.025 0.31
246.0459 C8H13N3O2PS+ 3 246.0461 -0.6
250.0408 C11H10N2O3S+ 3 250.0407 0.5
274.0771 C10H17N3O2PS+ 1 274.0774 -0.96
275.0801 C9[13]CH17N3O2PS+ 1 275.0813 -4.31
278.0726 C9H17N3O3PS+ 1 278.0723 1.12
279.0754 C8[13]CH17N3O3PS+ 1 279.0762 -2.9
280.0684 C9H17N3O3P[34]S+ 1 280.0686 -0.67
306.104 C11H21N3O3PS+ 1 306.1036 1.52
308.1013 C11H21N3O3P[34]S+ 1 308.0999 4.49
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
67.0288 125812 158
68.0319 4012 5
70.0395 9932 12
70.0647 6740 8
78.994 15464 19
84.0441 4572 5
88.0214 4468 5
95.0607 177816 224
96.0646 8808 11
100.0222 13220 16
108.0569 551440 696
109.0595 27468 34
109.077 37380 47
116.0536 4924 6
119.06 5816 7
123.0923 26024 32
124.9822 73236 92
127.0162 8828 11
136.0871 199676 252
137.0899 13808 17
142.9928 57452 72
151.0262 18676 23
164.1177 645868 816
165.1207 57876 73
168.1123 16612 20
179.0574 28304 35
196.144 22472 28
207.089 47080 59
223.066 4200 5
233.0145 16444 20
236.0251 7256 9
246.0459 24704 31
250.0408 12052 15
274.0771 43256 54
275.0801 5728 7
278.0726 123716 156
279.0754 13800 17
280.0684 4920 6
306.104 790636 999
308.1013 53488 67
//
