ACCESSION: MSBNK-Athens_Univ-AU260505
RECORD_TITLE: Simetryn; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.116 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$FOCUSED_ION: BASE_PEAK 214.1123
MS$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$SPLASH: splash10-014l-0900000000-bcdab9dc00422464d535
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0277 C3H6N3S+ 1 116.0277 -0.38
  124.0865 C6H10N3+ 1 124.0869 -3.7
  128.0264 C4H6N3S+ 2 128.0277 -9.78
  138.0766 C5H8N5+ 1 138.0774 -6.24
  141.0237 C4H5N4S+ 1 141.0229 5.68
  144.0575 C5H10N3S+ 2 144.059 -10.5
  155.0379 C5H7N4S+ 2 155.0386 -4.26
  156.033 C4H6N5S+ 2 156.0338 -5.67
  166.1071 C7H12N5+ 1 166.1087 -9.74
  170.048 C5H8N5S+ 2 170.0495 -8.81
  186.078 C6H12N5S+ 1 186.0808 -14.78
  214.1087 C8H16N5S+ 1 214.1121 -15.74
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  116.0277 2632 999
  124.0865 1068 405
  128.0264 604 229
  138.0766 928 352
  141.0237 532 201
  144.0575 1896 719
  155.0379 616 233
  156.033 404 153
  166.1071 504 191
  170.048 444 168
  186.078 380 144
  214.1087 316 119
//