ACCESSION: MSBNK-UFZ-UF402817
RECORD_TITLE: Pirimiphos-methyl; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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 26.263 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 305.0958
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$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$SPLASH: splash10-0gb9-1900000000-1a31246822ad300b41df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0444 C4H6NO+ 2 84.0444 -0.27
  96.9507 H2O2PS+ 1 96.9508 -0.81
  98.9841 H4O4P+ 1 98.9842 -1.09
  100.0214 C4H6NS+ 2 100.0215 -1.15
  114.9613 H4O3PS+ 1 114.9613 -0.67
  153.1021 C8H13N2O+ 2 153.1022 -0.63
  169.0794 C8H13N2S+ 2 169.0794 -0.26
  188.0781 C9H17PS+ 1 188.0783 -0.99
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  84.0444 271642.3 44
  96.9507 1339091.8 219
  98.9841 63625.4 10
  100.0214 415649.1 68
  114.9613 996092.9 163
  153.1021 3204811.8 524
  169.0794 6103329.5 999
  188.0781 47582.9 7
//