ACCESSION: MSBNK-Athens_Univ-AU202351
RECORD_TITLE: Atrazine-desethyl-2-hydroxy; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2016.02.27
AUTHORS: Nikiforos Alygizakis, 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 2023

CH$NAME: Atrazine-desethyl-2-hydroxy
CH$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: 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 3.483 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 168.0874
MS$FOCUSED_ION: PRECURSOR_M/Z 168.0891
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$SPLASH: splash10-014i-0900000000-8b60d2d87f1f672d1dc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0824 C5H9N4- 1 125.0833 -7.34
  168.0866 C6H10N5O- 1 168.0891 -15.06
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  125.0824 320 292
  168.0866 1092 999
//