ACCESSION: MSBNK-UFZ-UF402802
RECORD_TITLE: Pirimiphos-methyl; LC-ESI-ITFT; MS2; CE: 80; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-306fdfc0a12c6815ddcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.9942 CH4O2P+ 1 78.9943 -1.25
84.0443 C4H6NO+ 2 84.0444 -0.91
95.0603 C5H7N2+ 2 95.0604 -1.14
96.9506 H2O2PS+ 1 96.9508 -1.28
100.0214 C4H6NS+ 2 100.0215 -1.22
108.0555 C5H6N3+ 1 108.0556 -1.54
109.0048 C2H6O3P+ 1 109.0049 -1.26
109.0759 C6H9N2+ 2 109.076 -1.51
114.9613 H4O3PS+ 1 114.9613 -0.27
123.0917 C7H11N2+ 2 123.0917 0.37
124.9819 C2H6O2PS+ 1 124.9821 -1.19
127.0154 C2H8O4P+ 1 127.0155 -0.78
136.0866 C7H10N3+ 1 136.0869 -2.44
142.9925 C2H8O3PS+ 2 142.9926 -0.9
151.0267 C3H8N2O3P+ 2 151.0267 0.01
153.1019 C8H13N2O+ 2 153.1022 -2.32
154.1057 C3H14N4O3+ 1 154.106 -2.49
164.1179 C9H14N3+ 1 164.1182 -1.78
168.1131 C8H14N3O+ 1 168.1131 -0.34
169.0791 C8H13N2S+ 2 169.0794 -1.52
170.0825 C3H14N4O2S+ 1 170.0832 -3.9
220.0271 C9H7N3O2P+ 1 220.027 0.07
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
78.9942 419454.5 81
84.0443 271895.1 52
95.0603 665359.4 128
96.9506 394993.5 76
100.0214 594981.6 115
108.0555 5167794.5 999
109.0048 156973.4 30
109.0759 289584.3 55
114.9613 306837.2 59
123.0917 98134.2 18
124.9819 878524.3 169
127.0154 511396.6 98
136.0866 185978.4 35
142.9925 457975.8 88
151.0267 217839.6 42
153.1019 80607 15
154.1057 147414.7 28
164.1179 108953.1 21
168.1131 76547.1 14
169.0791 174329.6 33
170.0825 281753.3 54
220.0271 103903.5 20
//
