ACCESSION: MSBNK-Athens_Univ-AU302108
RECORD_TITLE: Cyromazine; LC-ESI-QTOF; MS2; HILIC; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 285.2927
MS$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$SPLASH: splash10-014i-0900000000-d13b5049f86ede1e347e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0828 C5H9N4+ 1 125.0822 5.08
  126.0855 C4[13]CH9N4+ 1 126.0861 -4.62
  127.0736 C3H7N6+ 1 127.0727 7.57
  139.0731 C4H7N6+ 1 139.0727 3.44
  140.0936 C5H10N5+ 1 140.0931 3.48
  150.0778 C6H8N5+ 1 150.0774 2.28
  167.1049 C6H11N6+ 1 167.104 5.31
  168.1069 C5[13]CH11N6+ 1 168.1079 -5.8
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  125.0828 115052 160
  126.0855 4144 5
  127.0736 5672 7
  139.0731 25036 34
  140.0936 5840 8
  150.0778 8564 11
  167.1049 716744 999
  168.1069 38336 53
//