ACCESSION: MSBNK-CASMI_2016-SM877901
RECORD_TITLE: Diazinone; 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 8779

CH$NAME: Diazinone
CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-$l^{5}-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₁N₂O₃PS
CH$EXACT_MASS: 304.10105
CH$SMILES: CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)C(C)C
CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
CH$LINK: CAS 665-66-7
CH$LINK: CHEBI 34682
CH$LINK: KEGG C14324
CH$LINK: PUBCHEM CID:3017
CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2909
CH$LINK: COMPTOX DTXSID9020407

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 12.528 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 305.108
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1083
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$SPLASH: splash10-0aor-0906000000-f67144c408283733b2f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0652 C4H8N+ 2 70.0651 0.84
  84.0444 C4H6NO+ 2 84.0444 0.4
  96.9508 H2O2PS+ 1 96.9508 0.24
  98.0965 C6H12N+ 2 98.0964 0.52
  98.9842 H4O4P+ 1 98.9842 0.11
  100.0216 C4H6NS+ 2 100.0215 0.33
  109.0049 C2H6O3P+ 1 109.0049 0.21
  110.9664 CH4O2PS+ 1 110.9664 0.13
  112.9999 CH6O4P+ 1 112.9998 0.84
  114.9614 H4O3PS+ 1 114.9613 0.42
  124.982 C2H6O2PS+ 1 124.9821 -0.49
  128.977 CH6O3PS+ 1 128.977 0.42
  142.9929 C2H8O3PS+ 1 142.9926 1.57
  153.1023 C8H13N2O+ 1 153.1022 0.24
  168.0722 C8H12N2S+ 1 168.0716 3.83
  169.0794 C8H13N2S+ 1 169.0794 0.31
  171.024 C4H12O3PS+ 2 171.0239 0.15
  181.1336 C10H17N2O+ 1 181.1335 0.15
  197.1107 C10H17N2S+ 1 197.1107 0.08
  231.0354 C8H12N2O2PS+ 2 231.0352 1.09
  249.0458 C8H14N2O3PS+ 2 249.0457 0.35
  277.0772 C10H18N2O3PS+ 1 277.077 0.59
  305.1085 C12H22N2O3PS+ 1 305.1083 0.68
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  70.0652 5021269.5 9
  84.0444 14476990 27
  96.9508 18479134 35
  98.0965 774436.4 1
  98.9842 2947699.8 5
  100.0216 19003216 36
  109.0049 5305052.5 10
  110.9664 2241385 4
  112.9999 718044.6 1
  114.9614 88218576 168
  124.982 3123911.5 5
  128.977 4804262 9
  142.9929 1390553.2 2
  153.1023 222463184 424
  168.0722 1223011.1 2
  169.0794 399420864 762
  171.024 3022094.2 5
  181.1336 7496407 14
  197.1107 1621660.2 3
  231.0354 1204945.4 2
  249.0458 2112411.5 4
  277.0772 3231589 6
  305.1085 523535232 999
//