ACCESSION: MSBNK-Athens_Univ-AU260502
RECORD_TITLE: Simetryn; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2605

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$EXACT_MASS: 213.1048165
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.158 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 214.1121
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0390000000-86a5f02667385cdc0ffe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0271 C3H6N3S+ 2 116.0277 -5.44
  124.0864 C6H10N3+ 1 124.0869 -4.26
  125.0895 C5[13]CH10N3+ 1 125.0908 -10.32
  144.0582 C8H6N3+ 2 144.0556 17.61
  145.0605 C7[13]CH6N3+ 1 145.0595 6.41
  166.108 C7H12N5+ 2 166.1087 -4.46
  167.1106 C6[13]CH12N5+ 1 167.1126 -12.38
  186.08 C6H12N5S+ 1 186.0808 -4.44
  214.112 C8H16N5S+ 1 214.1121 -0.47
  215.1141 C7[13]CH16N5S+ 1 215.116 -8.77
  216.1079 C8H16N5[34]S+ 1 216.1084 -2.41
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  116.0271 13016 5
  124.0864 298344 135
  125.0895 15908 7
  144.0582 235204 106
  145.0605 14256 6
  166.108 156192 70
  167.1106 11580 5
  186.08 88944 40
  214.112 2201656 999
  215.1141 201124 91
  216.1079 71224 32
//