ACCESSION: MSBNK-Athens_Univ-AU257502
RECORD_TITLE: Pirimiphos-methyl; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 11.470 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$FOCUSED_ION: BASE_PEAK 306.1041
MS$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$SPLASH: splash10-0a4i-0209000000-4c797aa758b270524560
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.981 H4N3OPS+ 4 124.9807 1.97
  136.0859 C7H10N3+ 6 136.0869 -7.18
  164.1172 C6H16N2O3+ 6 164.1155 10.25
  165.1201 C5[13]CH16N2O3+ 1 165.1194 3.71
  196.1437 C10H18N3O+ 1 196.1444 -3.95
  207.0885 C11H13NO3+ 6 207.089 -2.6
  233.0138 C11H7NO3S+ 4 233.0141 -1.29
  246.0453 C8H13N3O2PS+ 3 246.0461 -2.97
  274.0772 C10H17N3O2PS+ 1 274.0774 -0.75
  278.072 C9H17N3O3PS+ 1 278.0723 -0.83
  279.0745 C8[13]CH17N3O3PS+ 1 279.0762 -6.15
  306.1043 C11H21N3O3PS+ 1 306.1036 2.43
  307.1065 C10[13]CH21N3O3PS+ 1 307.1075 -3.1
  308.1012 C11H21N3O3P[34]S+ 1 308.0999 4.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  124.981 18404 7
  136.0859 62836 24
  164.1172 859440 341
  165.1201 65452 25
  196.1437 25504 10
  207.0885 55396 21
  233.0138 19580 7
  246.0453 16968 6
  274.0772 58680 23
  278.072 159180 63
  279.0745 15708 6
  306.1043 2517016 999
  307.1065 491076 194
  308.1012 116432 46
//