ACCESSION: MSBNK-Athens_Univ-AU257503
RECORD_TITLE: Pirimiphos-methyl; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.437 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$FOCUSED_ION: BASE_PEAK 306.1042
MS$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: splash10-03di-0911000000-8079d876a368aa476b4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0907 C7H11N2+ 6 123.0917 -7.72
124.9812 H4N3OPS+ 4 124.9807 4.1
136.0861 C4H12N2O3+ 6 136.0842 13.55
137.0889 C3[13]CH12N2O3+ 1 137.0881 5.49
142.9916 H6N3O2PS+ 6 142.9913 1.93
151.0255 C7H5NO3+ 3 151.0264 -5.74
164.1172 C6H16N2O3+ 6 164.1155 10.34
165.1201 C5[13]CH16N2O3+ 1 165.1194 3.93
168.112 C8H14N3O+ 4 168.1131 -6.77
179.0568 C9H9NO3+ 6 179.0577 -4.75
196.1434 C10H18N3O+ 1 196.1444 -5.53
207.0886 C11H13NO3+ 6 207.089 -1.86
218.0143 C10H6N2O2S+ 6 218.0144 -0.5
233.0138 C11H7NO3S+ 4 233.0141 -1.22
236.0246 C10H8N2O3S+ 4 236.025 -1.94
246.0454 C8H13N3O2PS+ 3 246.0461 -2.66
250.0402 C11H10N2O3S+ 3 250.0407 -1.9
264.056 C8H15N3O3PS+ 2 264.0566 -2.39
274.0769 C10H17N3O2PS+ 1 274.0774 -1.67
278.0721 C9H17N3O3PS+ 1 278.0723 -0.48
279.0748 C8[13]CH17N3O3PS+ 1 279.0762 -4.94
306.1036 C11H21N3O3PS+ 1 306.1036 -0.07
307.1062 C10[13]CH21N3O3PS+ 1 307.1075 -4.1
308.1011 C11H21N3O3P[34]S+ 1 308.0999 3.91
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
123.0907 30276 14
124.9812 142600 70
136.0861 499692 246
137.0889 30716 15
142.9916 64200 31
151.0255 48640 23
164.1172 2028148 999
165.1201 140904 69
168.112 38544 18
179.0568 79504 39
196.1434 50692 24
207.0886 100056 49
218.0143 10356 5
233.0138 27072 13
236.0246 15600 7
246.0454 62640 30
250.0402 28192 13
264.056 10156 5
274.0769 55376 27
278.0721 167700 82
279.0748 18256 8
306.1036 597740 294
307.1062 65956 32
308.1011 19824 9
//
