MassBank Record: UF402802



 Pirimiphos-methyl; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 31773
AC$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 //