ACCESSION: MSBNK-UFZ-UF402804
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 CID
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$SPLASH: splash10-0200-0790000000-ebbfc4fad780ce10a6d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0603 C5H7N2+ 2 95.0604 -0.42
  108.0556 C5H6N3+ 1 108.0556 -0.33
  109.076 C6H9N2+ 2 109.076 -0.46
  123.0917 C7H11N2+ 2 123.0917 0.56
  124.9821 C2H6O2PS+ 1 124.9821 0.46
  136.0869 C7H10N3+ 1 136.0869 -0.31
  142.9926 C2H8O3PS+ 2 142.9926 -0.15
  151.027 C3H8N2O3P+ 2 151.0267 1.83
  153.1023 C8H13N2O+ 2 153.1022 0.17
  154.1056 C3H14N4O3+ 1 154.106 -3.08
  164.1182 C9H14N3+ 2 164.1182 0.08
  168.1133 C8H14N3O+ 1 168.1131 1.02
  169.0794 C8H13N2S+ 2 169.0794 0.28
  170.0827 C3H14N4O2S+ 1 170.0832 -2.92
  171.0243 C4H12O3PS+ 1 171.0239 1.9
  179.058 C5H12N2O3P+ 2 179.058 -0.25
  196.1445 C10H18N3O+ 1 196.1444 0.3
  207.0894 C7H16N2O3P+ 2 207.0893 0.33
  208.0195 C6H11NO3PS+ 2 208.0192 1.77
  214.1104 C9H17N3OP+ 1 214.1104 0.13
  220.0275 C9H7N3O2P+ 2 220.027 2.15
  233.0144 C7H10N2O3PS+ 2 233.0144 0.02
  246.0462 C8H13N3O2PS+ 2 246.0461 0.49
  247.1204 C10H20N2O3P+ 1 247.1206 -0.67
  250.0414 C7H13N3O3PS+ 2 250.041 1.59
  258.0998 C10H17N3O3P+ 1 258.1002 -1.75
  264.0555 C8H15N3O3PS+ 1 264.0566 -4.12
  274.0773 C10H17N3O2PS+ 1 274.0774 -0.04
  276.0566 C9H15N3O3PS+ 1 276.0566 -0.02
  278.0722 C9H17N3O3PS+ 1 278.0723 -0.35
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  95.0603 479080.4 55
  108.0556 502834.1 58
  109.076 190963.5 22
  123.0917 110488.2 12
  124.9821 114846.3 13
  136.0869 356970.9 41
  142.9926 47378.7 5
  151.027 97909.4 11
  153.1023 631317.2 73
  154.1056 886060.8 102
  164.1182 7212065 836
  168.1133 138924.3 16
  169.0794 1150884.6 133
  170.0827 1880818.6 218
  171.0243 35588.7 4
  179.058 221125.6 25
  196.1445 868059 100
  207.0894 1147365.2 133
  208.0195 66598.1 7
  214.1104 53045.4 6
  220.0275 155067.9 17
  233.0144 719049.4 83
  246.0462 1151542.2 133
  247.1204 182077.7 21
  250.0414 460737 53
  258.0998 93596 10
  264.0555 36660.4 4
  274.0773 5241826.5 608
  276.0566 82139.6 9
  278.0722 8608801 999
//