ACCESSION: MSBNK-Athens_Univ-AU262506
RECORD_TITLE: Cyromazine; LC-ESI-QTOF; MS2; CE: Ramp 16.8-25.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.8-25.2 eV
AC$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 2.598 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$FOCUSED_ION: BASE_PEAK 167.1032
MS$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$SPLASH: splash10-014i-6900000000-ac90e7fc32b3dbc5353d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0489 C3H6N+ 1 56.0495 -9.48
  58.0646 C3H8N+ 1 58.0651 -9.85
  60.0551 CH6N3+ 1 60.0556 -8.06
  68.024 C2H2N3+ 1 68.0243 -4.94
  70.0396 C2H4N3+ 1 70.04 -5.26
  81.0442 C4H5N2+ 1 81.0447 -6.92
  83.0604 C4H7N2+ 1 83.0604 -0.22
  84.0631 C3[13]CH7N2+ 1 84.0643 -13.68
  85.0509 C2H5N4+ 1 85.0509 -0.08
  86.0539 C[13]CH5N4+ 1 86.0548 -9.6
  100.0874 C4H10N3+ 1 100.0869 4.67
  108.0569 C5H6N3+ 1 108.0556 12.02
  110.0473 C3H4N5+ 1 110.0461 10.67
  125.0819 C5H9N4+ 1 125.0822 -2.55
  126.0848 C4[13]CH9N4+ 1 126.0861 -10.3
  127.0713 C3H7N6+ 1 127.0727 -11.02
  139.072 C4H7N6+ 1 139.0727 -4.84
  140.092 C5H10N5+ 1 140.0931 -7.34
  150.0764 C6H8N5+ 1 150.0774 -7.12
  151.0718 C5H7N6+ 1 151.0727 -5.74
  167.1032 C6H11N6+ 1 167.104 -4.8
  168.1058 C5[13]CH11N6+ 1 168.1079 -12.12
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  56.0489 15348 44
  58.0646 20288 58
  60.0551 98624 284
  68.024 26684 76
  70.0396 3108 8
  81.0442 4024 11
  83.0604 53268 153
  84.0631 2208 6
  85.0509 126972 365
  86.0539 2832 8
  100.0874 2272 6
  108.0569 14452 41
  110.0473 3388 9
  125.0819 56124 161
  126.0848 2476 7
  127.0713 3336 9
  139.072 15152 43
  140.092 3308 9
  150.0764 4184 12
  151.0718 2032 5
  167.1032 346708 999
  168.1058 30932 89
//