ACCESSION: MSBNK-Athens_Univ-AU262503
RECORD_TITLE: Cyromazine; 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 2625

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: NC1=NC(NC2CC2)=NC(N)=N1
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: KEGG C14147
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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$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 2.587 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$FOCUSED_ION: BASE_PEAK 167.103
MS$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 2.10.1

PK$SPLASH: splash10-00or-0900000000-2bc15479503d110a77db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0673 C5H7N4+ 1 123.0665 6.17
  125.081 C5H9N4+ 1 125.0822 -9.01
  126.0636 C3H6N6+ 1 126.0648 -9.79
  126.0837 C4[13]CH9N4+ 1 126.0861 -19.02
  127.0715 C3H7N6+ 1 127.0727 -8.97
  139.0714 C4H7N6+ 1 139.0727 -8.81
  140.0761 C3[13]CH7N6+ 1 140.0766 -3.58
  140.0918 C5H10N5+ 1 140.0931 -8.96
  150.0758 C6H8N5+ 1 150.0774 -11
  151.0716 C5H7N6+ 1 151.0727 -7.01
  152.0794 C4[13]CH7N6+ 1 152.0766 18.32
  165.0868 C6H9N6+ 1 165.0883 -9.4
  167.1027 C6H11N6+ 1 167.104 -7.44
  168.1046 C5[13]CH11N6+ 1 168.1079 -19.57
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  123.0673 372 16
  125.081 21224 923
  126.0636 988 43
  126.0837 1588 69
  127.0715 3064 133
  139.0714 5920 257
  140.0761 472 20
  140.0918 1028 44
  150.0758 1532 66
  151.0716 4900 213
  152.0794 320 13
  165.0868 340 14
  167.1027 22952 999
  168.1046 1996 86
//