ACCESSION: MSBNK-Athens_Univ-AU255003
RECORD_TITLE: 2-Hydroxyatrazine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.752 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$FOCUSED_ION: BASE_PEAK 198.1345
MS$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$SPLASH: splash10-0a4i-0900000000-1addac990b9600441231
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0656 C4H8N3O+ 1 114.0662 -5.43
  115.0686 C3[13]CH8N3O+ 1 115.0701 -12.72
  128.0557 C3H6N5O+ 1 128.0567 -7.74
  128.0808 C5H10N3O+ 1 128.0818 -8.06
  138.0765 C5H8N5+ 2 138.0774 -6.86
  139.0601 C5H7N4O+ 1 139.0614 -9.33
  156.0871 C5H10N5O+ 1 156.088 -5.45
  157.0891 C4[13]CH10N5O+ 1 157.0919 -18.02
  198.134 C8H16N5O+ 1 198.1349 -4.5
  199.1372 C7[13]CH16N5O+ 1 199.1388 -8.35
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  114.0656 32276 106
  115.0686 2056 6
  128.0557 20160 66
  128.0808 6828 22
  138.0765 4860 16
  139.0601 4252 14
  156.0871 303128 999
  157.0891 19264 63
  198.134 25088 82
  199.1372 2952 9
//