ACCESSION: MSBNK-Athens_Univ-AU260504
RECORD_TITLE: Simetryn; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.142 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$SPLASH: splash10-01bl-0900000000-33391be247604d310f28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0813 C4H9N4+ 1 113.0822 -7.62
  116.0264 C6H2N3+ 2 116.0243 17.72
  117.0295 C5[13]CH2N3+ 1 117.0282 10.77
  124.0857 C6H10N3+ 1 124.0869 -9.6
  125.0888 C5[13]CH10N3+ 1 125.0908 -16.31
  128.0266 C4H6N3S+ 2 128.0277 -8.8
  138.0757 C5H8N5+ 1 138.0774 -12.76
  141.0209 C7HN4+ 2 141.0196 9.69
  141.1111 C6H13N4+ 1 141.1135 -16.58
  143.0235 C6HN5+ 2 143.0226 5.85
  144.0573 C5H10N3S+ 2 144.059 -11.75
  145.06 C4[13]CH10N3S+ 1 145.0629 -19.78
  146.0526 C5H10N3[34]S+ 1 146.0553 -19.02
  153.0994 C6H11N5+ 1 153.1009 -9.77
  155.0377 C5H7N4S+ 2 155.0386 -5.5
  156.0328 C4H6N5S+ 2 156.0338 -6.73
  156.0433 C8H4N4+ 2 156.043 1.68
  158.0479 C4H8N5S+ 2 158.0495 -10.07
  166.1072 C7H12N5+ 1 166.1087 -9.08
  167.1104 C6[13]CH12N5+ 1 167.1126 -13.3
  170.0474 C8H4N5+ 2 170.0461 7.61
  171.0557 C5H9N5S+ 2 171.0573 -9.4
  184.0626 C6H10N5S+ 1 184.0651 -13.58
  186.0799 C6H12N5S+ 1 186.0808 -4.64
  198.0788 C7H12N5S+ 1 198.0808 -10.23
  212.0929 C8H14N5S+ 1 212.0964 -16.75
  214.1111 C8H16N5S+ 1 214.1121 -4.47
  215.1131 C7[13]CH16N5S+ 1 215.116 -13.25
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  113.0813 352 20
  116.0264 12404 731
  117.0295 932 54
  124.0857 11972 705
  125.0888 1040 61
  128.0266 572 33
  138.0757 5592 329
  141.0209 868 51
  141.1111 640 37
  143.0235 516 30
  144.0573 16944 999
  145.06 1012 59
  146.0526 944 55
  153.0994 332 19
  155.0377 776 45
  156.0328 432 25
  156.0433 380 22
  158.0479 1928 113
  166.1072 4772 281
  167.1104 568 33
  170.0474 1048 61
  171.0557 524 30
  184.0626 936 55
  186.0799 3228 190
  198.0788 920 54
  212.0929 328 19
  214.1111 3372 198
  215.1131 492 29
//