ACCESSION: MSBNK-CASMI_2016-SM842801
RECORD_TITLE: Ametryn; 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 8428

CH$NAME: Ametryn
CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇N₅S
CH$EXACT_MASS: 227.12047
CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1
CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
CH$LINK: CAS 834-12-8
CH$LINK: CHEBI 22472
CH$LINK: KEGG C18700
CH$LINK: PUBCHEM CID:13263
CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12705
CH$LINK: COMPTOX DTXSID1023869

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

MS$FOCUSED_ION: BASE_PEAK 228.1274
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277
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$SPLASH: splash10-004r-2690000000-6ca858eb1deb95c80a1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0244 C2H2N3+ 1 68.0243 0.79
  71.0604 C3H7N2+ 1 71.0604 0.41
  74.0059 C2H4NS+ 1 74.0059 -0.03
  85.0509 C2H5N4+ 1 85.0509 0.26
  85.076 C4H9N2+ 1 85.076 -0.25
  91.0324 C2H7N2S+ 1 91.0324 -0.35
  96.0556 C4H6N3+ 1 96.0556 -0.36
  102.0372 C4H8NS+ 1 102.0372 -0.44
  110.0461 C3H4N5+ 1 110.0461 -0.29
  110.0712 C5H8N3+ 1 110.0713 -0.27
  113.0821 C4H9N4+ 1 113.0822 -0.22
  116.0277 C3H6N3S+ 1 116.0277 -0.17
  138.0774 C5H8N5+ 1 138.0774 -0.47
  138.1025 C7H12N3+ 1 138.1026 -0.51
  144.059 C5H10N3S+ 1 144.059 -0.25
  158.0495 C4H8N5S+ 1 158.0495 -0.05
  158.0748 C6H12N3S+ 1 158.0746 0.78
  180.1244 C8H14N5+ 1 180.1244 0.05
  186.0808 C6H12N5S+ 1 186.0808 -0.09
  200.0967 C7H14N5S+ 1 200.0964 1.1
  228.1278 C9H18N5S+ 1 228.1277 0.1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  68.0244 23490722 30
  71.0604 32945958 42
  74.0059 7366097 9
  85.0509 4483448 5
  85.076 2516492.2 3
  91.0324 59208456 76
  96.0556 76431384 98
  102.0372 3907876 5
  110.0461 2056057.4 2
  110.0712 1338271.2 1
  113.0821 9079848 11
  116.0277 33315062 42
  138.0774 28827114 37
  138.1025 13274423 17
  144.059 21316808 27
  158.0495 26906428 34
  158.0748 1616193.9 2
  180.1244 2135012.2 2
  186.0808 428987744 551
  200.0967 1061178.4 1
  228.1278 776614144 999
//