ACCESSION: MSBNK-Athens_Univ-AU255004
RECORD_TITLE: 2-Hydroxyatrazine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2550

CH$NAME: 2-Hydroxyatrazine
CH$NAME: CID 16553
CH$NAME: 2-(ethylamino)-6-(propan-2-ylamino)-1H-1,3,5-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₅N₅O
CH$EXACT_MASS: 197.1276601
CH$SMILES: CCNC1=NC(O)=NC(NC(C)C)=N1
CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
CH$LINK: CAS 2163-68-0
CH$LINK: CHEBI 18316
CH$LINK: KEGG C06552
CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15693
CH$LINK: COMPTOX DTXSID6037807
CH$LINK: PUBCHEM CID:135398733

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 4.761 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$FOCUSED_ION: BASE_PEAK 198.1344
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1349
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$SPLASH: splash10-0a4i-0900000000-e0ed33ee846836d062b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0818 C4H9N4+ 2 113.0822 -3.27
  114.0652 C4H8N3O+ 1 114.0662 -8.87
  128.0555 C3H6N5O+ 1 128.0567 -9.08
  128.08 C5H10N3O+ 1 128.0818 -14.03
  138.0763 C5H8N5+ 2 138.0774 -8.11
  139.0596 C5H7N4O+ 1 139.0614 -13.27
  141.0648 C4H7N5O+ 1 141.0645 1.87
  156.0865 C5H10N5O+ 1 156.088 -9.4
  157.0888 C4[13]CH10N5O+ 1 157.0919 -19.43
  198.1337 C8H16N5O+ 1 198.1349 -6.21
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  113.0818 464 27
  114.0652 7132 415
  128.0555 5172 301
  128.08 896 52
  138.0763 1304 75
  139.0596 1108 64
  141.0648 404 23
  156.0865 17160 999
  157.0888 1216 70
  198.1337 584 33
//