ACCESSION: MSBNK-BAFG-CSL23111017568
RECORD_TITLE: 2-Hydroxyatrazine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0bti-6900000000-201c638caed264a1fc72
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.0387 4.3 14
  43.0293 8.2 28
  43.0541 7.6 26
  69.0087 72 247
  71.0603 17.5 60
  85.0508 3.1 10
  86.0352 187.9 645
  96.0552 3.2 10
  97.0398 76.3 262
  113.0815 5.4 18
  114.0667 172.4 592
  128.0572 9.6 32
  128.0808 9.1 31
  156.0887 290.7 999
  198.1352 38.5 132
//