ACCESSION: MSBNK-Athens_Univ-AU302109
RECORD_TITLE: Cyromazine; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3021

CH$NAME: Cyromazine
CH$NAME: 2-N-cyclopropyl-1,3,5-triazine-2,4,6-triamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₀N₆
CH$EXACT_MASS: 166.0966943
CH$SMILES: C1CC1Nc2nc(nc(n2)N)N
CH$IUPAC: InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)
CH$LINK: CAS 66215-27-8
CH$LINK: CHEBI 30260
CH$LINK: PUBCHEM CID:47866
CH$LINK: INCHIKEY LVQDKIWDGQRHTE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 43550
CH$LINK: COMPTOX DTXSID6023999

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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.030 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 285.2931
MS$FOCUSED_ION: PRECURSOR_M/Z 167.104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-00or-0900000000-8c0d4d559a6172c463da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0552 C5H6N3+ 1 108.0556 -3.66
  123.0664 C5H7N4+ 1 123.0665 -0.98
  125.0827 C5H9N4+ 1 125.0822 4.54
  126.0646 C3H6N6+ 1 126.0648 -1.68
  126.0855 C4[13]CH9N4+ 1 126.0861 -4.43
  127.0728 C3H7N6+ 1 127.0727 1.33
  139.0732 C4H7N6+ 1 139.0727 4.12
  140.0772 C4H8N6+ 1 140.0805 -23.83
  140.0931 C5H10N5+ 1 140.0931 -0.09
  150.0779 C6H8N5+ 1 150.0774 3.05
  151.0726 C5H7N6+ 1 151.0727 -0.39
  152.0793 C5H8N6+ 1 152.0805 -7.89
  167.1047 C6H11N6+ 1 167.104 4.66
  168.1085 C5[13]CH11N6+ 1 168.1079 3.98
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  108.0552 504 21
  123.0664 332 14
  125.0827 23276 999
  126.0646 868 37
  126.0855 1640 70
  127.0728 3196 137
  139.0732 7652 328
  140.0772 408 17
  140.0931 748 32
  150.0779 2092 89
  151.0726 5988 257
  152.0793 340 14
  167.1047 23052 989
  168.1085 2116 90
//