ACCESSION: MSBNK-Athens_Univ-AU202303
RECORD_TITLE: Atrazine-desethyl-2-hydroxy; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2023

CH$NAME: Atrazine-desethyl-2-hydroxy
CH$NAME: 2-amino-6-(propan-2-ylamino)-1H-1,3,5-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₁N₅O
CH$EXACT_MASS: 169.0963600
CH$SMILES: CC(C)/N=c\1/[nH]c(=N)nc([nH]1)O
CH$IUPAC: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
CH$LINK: CAS 19988-24-0
CH$LINK: CHEBI 83463
CH$LINK: INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 96906
CH$LINK: COMPTOX DTXSID80173802
CH$LINK: PUBCHEM CID:135510207

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 2.8 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$FOCUSED_ION: BASE_PEAK 170.1027
MS$FOCUSED_ION: PRECURSOR_M/Z 170.1036
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-004i-0900000000-f184d2444e6901edc2e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.056 C3H6N5O+ 1 128.0567 -5.71
  129.0587 C2[13]CH6N5O+ 1 129.0579 6.2
  170.103 C6H12N5O+ 1 170.1036 -3.47
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  128.056 22060 999
  129.0587 1372 62
  170.103 1240 56
//