ACCESSION: MSBNK-BAFG-CSL23111017556
RECORD_TITLE: 2-Hydroxyatrazine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 2-Hydroxyatrazine
CH$COMPOUND_CLASS: Transformation_product; Herbicide; Metabolite
CH$FORMULA: C₈H₁₅N₅O
CH$EXACT_MASS: 197.1277
CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C
CH$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: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.304 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 198.135
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014r-9100000000-d51b41044aadba8ebb6e
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.0386 6 36
  43.0294 18.4 112
  43.0539 5.9 35
  46.0651 2.3 14
  68.0243 5.4 32
  69.0087 164.1 999
  71.0602 11.1 67
  85.0502 3.4 20
  86.0351 99.4 605
  96.0552 2.2 13
  97.0397 41.7 253
  113.081 2 12
  114.0661 53.9 328
  128.0559 4 24
  156.0876 13.9 84
//