ACCESSION: MSBNK-UFZ-WANA015425AF82PH
RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-01ba-9200000000-01d4219fe25c996a236f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -1.92
  71.0603 C3H7N2+ 1 71.0604 -1.52
  74.0058 C2H4NS+ 1 74.0059 -1.5
  75.0263 C3H7S+ 1 75.0263 -0.16
  91.0325 C2H7N2S+ 1 91.0324 0.76
  96.0556 C4H6N3+ 1 96.0556 0.22
  102.0374 C4H8NS+ 1 102.0372 1.98
  110.0458 C3H4N5+ 1 110.0461 -3.36
  113.0821 C4H9N4+ 1 113.0822 -0.3
  116.0277 C3H6N3S+ 1 116.0277 0.08
  124.0869 C6H10N3+ 1 124.0869 0.18
  138.0775 C5H8N5+ 1 138.0774 0.59
  144.059 C5H10N3S+ 1 144.059 0.37
  158.0493 C4H8N5S+ 1 158.0495 -1.35
  166.1089 C7H12N5+ 1 166.1087 1.21
  186.0812 C6H12N5S+ 1 186.0808 2.2
  214.1117 C8H16N5S+ 1 214.1121 -1.77
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  68.0242 5294420 999
  71.0603 3138949 592
  74.0058 1061645.6 200
  75.0263 31164.2 5
  91.0325 82430.2 15
  96.0556 4178540.8 788
  102.0374 46015.2 8
  110.0458 31589.6 5
  113.0821 111124.3 20
  116.0277 1819440.6 343
  124.0869 1003411.4 189
  138.0775 125679.8 23
  144.059 532076.9 100
  158.0493 37501.6 7
  166.1089 116820.9 22
  186.0812 46429.7 8
  214.1117 40836.9 7
//