ACCESSION: MSBNK-Athens_Univ-AU260503
RECORD_TITLE: Simetryn; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.107 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$FOCUSED_ION: BASE_PEAK 214.1126
MS$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$SPLASH: splash10-02fx-0920000000-5bd4e19661796fadd9ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.027 C6H2N3+ 2 116.0243 23.33
  117.0287 C5[13]CH2N3+ 1 117.0282 3.64
  124.0862 C6H10N3+ 1 124.0869 -5.98
  125.0889 C5[13]CH10N3+ 1 125.0908 -15.35
  138.0764 C5H8N5+ 1 138.0774 -7.5
  139.0795 C4[13]CH8N5+ 1 139.0813 -12.84
  141.1123 C6H13N4+ 1 141.1135 -8.23
  144.0579 C5H10N3S+ 2 144.059 -7.84
  145.0605 C4[13]CH10N3S+ 1 145.0629 -16.55
  146.0534 C5H10N3[34]S+ 1 146.0553 -13.06
  158.0479 C4H8N5S+ 2 158.0495 -10.2
  166.1075 C7H12N5+ 1 166.1087 -7.25
  167.1104 C6[13]CH12N5+ 1 167.1126 -13.49
  168.1227 C7H14N5+ 1 168.1244 -10.24
  170.0493 C5H8N5S+ 2 170.0495 -1.07
  171.0562 C5H9N5S+ 2 171.0573 -6.27
  184.0644 C6H10N5S+ 1 184.0651 -4.03
  186.0797 C6H12N5S+ 1 186.0808 -6.02
  187.0821 C5[13]CH12N5S+ 1 187.0847 -13.75
  188.0747 C6H12N5[34]S+ 1 188.0771 -12.86
  198.0795 C7H12N5S+ 1 198.0808 -6.61
  199.087 C7H13N5S+ 1 199.0886 -8.36
  212.096 C8H14N5S+ 1 212.0964 -2.17
  214.1115 C8H16N5S+ 1 214.1121 -2.92
  215.1137 C7[13]CH16N5S+ 1 215.116 -10.81
  216.1078 C8H16N5[34]S+ 1 216.1084 -2.8
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  116.027 54348 192
  117.0287 2888 10
  124.0862 228080 806
  125.0889 17800 62
  138.0764 29816 105
  139.0795 1764 6
  141.1123 6424 22
  144.0579 282452 999
  145.0605 18424 65
  146.0534 11272 39
  158.0479 9532 33
  166.1075 115620 408
  167.1104 10952 38
  168.1227 2612 9
  170.0493 1868 6
  171.0562 2884 10
  184.0644 2488 8
  186.0797 69632 246
  187.0821 6244 22
  188.0747 2932 10
  198.0795 2440 8
  199.087 2244 7
  212.096 3772 13
  214.1115 239772 848
  215.1137 25692 90
  216.1078 10396 36
//