ACCESSION: MSBNK-CASMI_2016-SM841002
RECORD_TITLE: Pirimiphos-methyl; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8410

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$EXACT_MASS: 305.09630
CH$SMILES: CCN(CC)c1nc(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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.282 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 306.103
MS$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 2.3.1

PK$SPLASH: splash10-0a4i-1819000000-888949daea8237727973
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0186 C2H6S+ 1 62.0185 1.64
  67.0291 C3H3N2+ 1 67.0291 0.92
  68.0496 C4H6N+ 2 68.0495 1.5
  70.0652 C4H8N+ 2 70.0651 1.05
  78.9943 CH4O2P+ 1 78.9943 -0.14
  84.0442 C4H6NO+ 1 84.0444 -1.77
  88.0215 C3H6NS+ 1 88.0215 -0.5
  95.0604 C5H7N2+ 2 95.0604 -0.23
  99.0917 C5H11N2+ 2 99.0917 0.61
  100.0215 C4H6NS+ 2 100.0215 -0.06
  108.0556 C5H6N3+ 1 108.0556 -0.22
  109.076 C6H9N2+ 2 109.076 -0.09
  116.0528 C5H10NS+ 2 116.0528 -0.61
  119.0604 C7H7N2+ 2 119.0604 -0.12
  121.0633 C6H7N3+ 1 121.0634 -0.84
  123.0916 C7H11N2+ 2 123.0917 -0.21
  124.982 C2H6O2PS+ 1 124.9821 -0.31
  127.0154 C2H8O4P+ 1 127.0155 -0.21
  136.0869 C7H10N3+ 1 136.0869 -0.46
  140.0817 C6H10N3O+ 1 140.0818 -1.18
  142.9926 C2H8O3PS+ 2 142.9926 -0.25
  150.0315 C4H9NO3P+ 2 150.0315 0.49
  151.0267 C3H8N2O3P+ 2 151.0267 -0.16
  157.0081 C3H10O3PS+ 2 157.0083 -0.93
  164.1182 C9H14N3+ 2 164.1182 0.14
  168.0592 C7H10N3S+ 1 168.059 1.21
  168.1132 C8H14N3O+ 1 168.1131 0.09
  179.058 C5H12N2O3P+ 2 179.058 -0.01
  184.0902 C8H14N3S+ 1 184.0903 -0.57
  196.1444 C10H18N3O+ 1 196.1444 0.04
  197.0988 C11H17OS+ 3 197.0995 -3.39
  207.0893 C7H16N2O3P+ 2 207.0893 0
  208.0193 C6H11NO3PS+ 2 208.0192 0.45
  218.0152 C6H9N3O2PS+ 3 218.0148 2.18
  223.0662 C11H13NO2S+ 2 223.0662 0.15
  233.0145 C7H10N2O3PS+ 2 233.0144 0.25
  236.0255 C6H11N3O3PS+ 2 236.0253 0.72
  246.0461 C8H13N3O2PS+ 1 246.0461 0.08
  247.1201 C10H20N2O3P+ 1 247.1206 -1.85
  250.0411 C7H13N3O3PS+ 2 250.041 0.63
  264.0559 C8H15N3O3PS+ 1 264.0566 -2.93
  274.0773 C10H17N3O2PS+ 1 274.0774 -0.1
  278.0723 C9H17N3O3PS+ 1 278.0723 0.23
  304.088 C11H19N3O3PS+ 1 304.0879 0.33
  306.1035 C11H21N3O3PS+ 1 306.1036 -0.14
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  62.0186 676013.2 1
  67.0291 47250576 75
  68.0496 1721332.9 2
  70.0652 2009653.5 3
  78.9943 4870729 7
  84.0442 1413423.4 2
  88.0215 1468719.4 2
  95.0604 63259796 100
  99.0917 1279289.2 2
  100.0215 4264937.5 6
  108.0556 181890736 289
  109.076 18218098 29
  116.0528 1859600 2
  119.0604 2366477.5 3
  121.0633 652995.2 1
  123.0916 9886106 15
  124.982 13423842 21
  127.0154 6132583 9
  136.0869 52340872 83
  140.0817 846243 1
  142.9926 29179498 46
  150.0315 787508.2 1
  151.0267 6633070.5 10
  157.0081 3758085.2 5
  164.1182 218524672 347
  168.0592 752132.8 1
  168.1132 4795801.5 7
  179.058 8312493 13
  184.0902 839879.3 1
  196.1444 7594339.5 12
  197.0988 1445972 2
  207.0893 14443667 23
  208.0193 1225173 1
  218.0152 1299036.4 2
  223.0662 1119160.5 1
  233.0145 5741349.5 9
  236.0255 2141292.8 3
  246.0461 9194003 14
  247.1201 1194134.2 1
  250.0411 4861444 7
  264.0559 1397752.8 2
  274.0773 15059858 23
  278.0723 33634400 53
  304.088 629104.6 1
  306.1035 627351360 999
//