ACCESSION: MSBNK-Athens_Univ-AU302103
RECORD_TITLE: Cyromazine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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: 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 2.922 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$FOCUSED_ION: BASE_PEAK 167.1045
MS$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$SPLASH: splash10-00or-0900000000-134377c670a9f0519686
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  108.0546 C5H6N3+ 1 108.0556 -9.84
  125.082 C5H9N4+ 1 125.0822 -1.03
  126.0652 C3H6N6+ 1 126.0648 3.06
  126.0847 C4[13]CH9N4+ 1 126.0861 -11.28
  127.0725 C3H7N6+ 1 127.0727 -1.26
  139.0726 C4H7N6+ 1 139.0727 -0.3
  140.0921 C5H10N5+ 1 140.0931 -7.26
  150.0778 C6H8N5+ 1 150.0774 2.61
  151.0725 C5H7N6+ 1 151.0727 -1.38
  165.0891 C6H9N6+ 1 165.0883 4.47
  167.1044 C6H11N6+ 1 167.104 2.73
  168.1056 C5[13]CH11N6+ 1 168.1079 -13.63
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  108.0546 388 14
  125.082 26096 947
  126.0652 1024 37
  126.0847 1440 52
  127.0725 3372 122
  139.0726 8360 303
  140.0921 716 25
  150.0778 1704 61
  151.0725 6532 237
  165.0891 388 14
  167.1044 27528 999
  168.1056 1924 69
//