ACCESSION: MSBNK-UFZ-WANA0154237762PH
RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Simetryn
CH$NAME: 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₅N₅S
CH$EXACT_MASS: 213.10481648
CH$SMILES: CCNC1=NC(SC)=NC(NCC)=N1
CH$IUPAC: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
CH$LINK: CAS 1014-70-6
CH$LINK: CHEBI 34976
CH$LINK: KEGG C14457
CH$LINK: PUBCHEM CID:13905
CH$LINK: INCHIKEY MGLWZSOBALDPEK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13303
CH$LINK: COMPTOX DTXSID8037596

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.428 min

MS$FOCUSED_ION: BASE_PEAK 214.1129
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58471696
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 3.11.2

PK$SPLASH: splash10-00xs-9400000000-2661daf39b30df95dd31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -1.47
  71.0603 C3H7N2+ 1 71.0604 -1.09
  74.0058 C2H4NS+ 1 74.0059 -0.98
  85.0509 C2H5N4+ 1 85.0509 0.13
  91.0325 C2H7N2S+ 1 91.0324 1.02
  96.0557 C4H6N3+ 1 96.0556 0.69
  102.0372 C4H8NS+ 1 102.0372 0.49
  110.0463 C3H4N5+ 1 110.0461 1.78
  113.0823 C4H9N4+ 1 113.0822 1.11
  116.0277 C3H6N3S+ 1 116.0277 0.41
  124.087 C6H10N3+ 1 124.0869 0.48
  138.0775 C5H8N5+ 1 138.0774 0.7
  144.0591 C5H10N3S+ 1 144.059 0.48
  158.05 C4H8N5S+ 1 158.0495 3.09
  166.1089 C7H12N5+ 1 166.1087 1.21
  186.081 C6H12N5S+ 1 186.0808 1.3
  214.1122 C8H16N5S+ 1 214.1121 0.43
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  68.0242 4344137.5 716
  71.0603 3873648.2 639
  74.0058 783370.4 129
  85.0509 21931.1 3
  91.0325 158424.5 26
  96.0557 6055060.5 999
  102.0372 112392.8 18
  110.0463 32048.3 5
  113.0823 198115.5 32
  116.0277 2422298 399
  124.087 2686676.2 443
  138.0775 197937 32
  144.0591 1585007.2 261
  158.05 41403.3 6
  166.1089 422356.5 69
  186.081 203488.1 33
  214.1122 332467.3 54
//