ACCESSION: MSBNK-UFZ-UF402803
RECORD_TITLE: Pirimiphos-methyl; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4028
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$EXACT_MASS: 305.0963
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.211 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 305.1079
MS$FOCUSED_ION: PRECURSOR_M/Z 306.1036
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0200-0790000000-c8c4b6b702f15e767de8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0603 C5H7N2+ 2 95.0604 -0.9
108.0555 C5H6N3+ 1 108.0556 -0.83
109.0047 C2H6O3P+ 1 109.0049 -1.89
109.0759 C6H9N2+ 2 109.076 -1.44
123.0916 C7H11N2+ 2 123.0917 -0.37
124.982 C2H6O2PS+ 1 124.9821 -0.15
136.0869 C7H10N3+ 1 136.0869 -0.08
151.0267 C3H8N2O3P+ 2 151.0267 -0.19
153.1022 C8H13N2O+ 2 153.1022 -0.13
154.0996 C5H17NO2P+ 2 154.0991 2.68
154.1056 C3H14N4O3+ 1 154.106 -2.98
164.1182 C9H14N3+ 2 164.1182 -0.1
168.1132 C8H14N3O+ 1 168.1131 0.39
169.0794 C8H13N2S+ 2 169.0794 -0.08
170.0826 C3H14N4O2S+ 1 170.0832 -3.28
171.0244 C4H12O3PS+ 1 171.0239 2.8
179.0581 C5H12N2O3P+ 2 179.058 0.51
196.1445 C10H18N3O+ 1 196.1444 0.06
207.0893 C7H16N2O3P+ 2 207.0893 -0.03
208.0191 C6H11NO3PS+ 2 208.0192 -0.28
214.111 C9H17N3OP+ 2 214.1104 2.84
220.0272 C9H7N3O2P+ 1 220.027 0.63
233.0144 C7H10N2O3PS+ 2 233.0144 -0.04
246.0461 C8H13N3O2PS+ 1 246.0461 0.3
247.1204 C10H20N2O3P+ 1 247.1206 -0.73
250.0411 C7H13N3O3PS+ 2 250.041 0.68
258.1002 C10H17N3O3P+ 1 258.1002 -0.1
264.0574 C8H15N3O3PS+ 1 264.0566 3.05
274.0773 C10H17N3O2PS+ 1 274.0774 -0.15
276.0569 C9H15N3O3PS+ 1 276.0566 0.98
278.0721 C9H17N3O3PS+ 1 278.0723 -0.46
306.1035 C11H21N3O3PS+ 1 306.1036 -0.27
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
95.0603 554339.8 54
108.0555 597229 58
109.0047 40161.2 3
109.0759 254205.1 24
123.0916 133318.5 13
124.982 141710.1 13
136.0869 425202.3 41
151.0267 157745.7 15
153.1022 788820.7 77
154.0996 104079.8 10
154.1056 1238917.8 121
164.1182 9178038 898
168.1132 168354.8 16
169.0794 1304297.1 127
170.0826 2206794 215
171.0244 61994.7 6
179.0581 253260.4 24
196.1445 1026420.7 100
207.0893 1431654.9 140
208.0191 102538.7 10
214.111 52954.8 5
220.0272 198700.7 19
233.0144 860308.9 84
246.0461 1413244 138
247.1204 188905.9 18
250.0411 616963.5 60
258.1002 140418.3 13
264.0574 32110.1 3
274.0773 6270260 613
276.0569 70191.3 6
278.0721 10206483 999
306.1035 110589.1 10
//
