ACCESSION: MSBNK-UFZ-UF402801
RECORD_TITLE: Pirimiphos-methyl; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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 26.211 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$SPLASH: splash10-0bt9-1900000000-fb3cb2d4715d6172c41e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9943 CH4O2P+ 1 78.9943 -0.76
  84.0445 C4H6NO+ 2 84.0444 0.91
  95.0603 C5H7N2+ 2 95.0604 -0.98
  96.9507 H2O2PS+ 1 96.9508 -0.65
  100.0216 C4H6NS+ 2 100.0215 0.23
  108.0555 C5H6N3+ 1 108.0556 -0.83
  109.0049 C2H6O3P+ 1 109.0049 -0.07
  109.0759 C6H9N2+ 2 109.076 -1.23
  114.9613 H4O3PS+ 1 114.9613 -0.47
  123.0917 C7H11N2+ 2 123.0917 -0.13
  124.982 C2H6O2PS+ 1 124.9821 -0.64
  127.0155 C2H8O4P+ 1 127.0155 -0.12
  136.0868 C7H10N3+ 1 136.0869 -0.64
  142.9926 C2H8O3PS+ 2 142.9926 -0.37
  151.0267 C3H8N2O3P+ 2 151.0267 -0.29
  153.1023 C8H13N2O+ 2 153.1022 0.17
  154.0995 C5H17NO2P+ 2 154.0991 2.48
  154.1056 C3H14N4O3+ 1 154.106 -3.08
  164.1182 C9H14N3+ 2 164.1182 -0.38
  168.1132 C8H14N3O+ 1 168.1131 0.29
  169.0794 C8H13N2S+ 2 169.0794 -0.17
  170.0827 C3H14N4O2S+ 1 170.0832 -3.19
  179.0581 C5H12N2O3P+ 2 179.058 0.26
  196.1441 C10H18N3O+ 1 196.1444 -1.65
  207.0896 C7H16N2O3P+ 2 207.0893 1.29
  220.0273 C9H7N3O2P+ 1 220.027 0.97
  233.0143 C7H10N2O3PS+ 2 233.0144 -0.57
  246.0462 C8H13N3O2PS+ 1 246.0461 0.36
  250.0412 C7H13N3O3PS+ 2 250.041 0.98
  274.0773 C10H17N3O2PS+ 1 274.0774 -0.37
  278.0723 C9H17N3O3PS+ 1 278.0723 0.19
  306.1037 C11H21N3O3PS+ 1 306.1036 0.43
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  78.9943 105972.3 17
  84.0445 102289.2 17
  95.0603 2176376 362
  96.9507 430678.8 71
  100.0216 220247.8 36
  108.0555 5998980.5 999
  109.0049 137551.6 22
  109.0759 620487.9 103
  114.9613 280766 46
  123.0917 351186.7 58
  124.982 1138082.5 189
  127.0155 216939.7 36
  136.0868 1489477.5 248
  142.9926 581433.6 96
  151.0267 238056.5 39
  153.1023 361932.4 60
  154.0995 36822.6 6
  154.1056 601369.1 100
  164.1182 5593881 931
  168.1132 235272.5 39
  169.0794 658751.4 109
  170.0827 1199036.9 199
  179.0581 396333.8 66
  196.1441 167193.9 27
  207.0896 261614.8 43
  220.0273 142842.3 23
  233.0143 49103.4 8
  246.0462 277002.5 46
  250.0412 110793.2 18
  274.0773 116469.4 19
  278.0723 346018.2 57
  306.1037 654454 108
//