ACCESSION: MSBNK-CASMI_2016-SM844101
RECORD_TITLE: 2-Hydroxyatrazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8441

CH$NAME: 2-Hydroxyatrazine
CH$NAME: Hydroxyatrazine
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: 197.12766
CH$SMILES: CCNC1=NC(=O)N=C(NC(C)C)N1
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.138 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.9819
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1349
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-1900000000-810cf68f04d9087baa4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0084 C2HN2O+ 1 69.0083 0.6
  71.0604 C3H7N2+ 1 71.0604 0.94
  85.0508 C2H5N4+ 1 85.0509 -0.64
  86.0349 C2H4N3O+ 1 86.0349 -0.26
  96.0555 C4H6N3+ 1 96.0556 -0.84
  97.0396 C4H5N2O+ 1 97.0396 -0.23
  113.0821 C4H9N4+ 1 113.0822 -0.49
  114.0662 C4H8N3O+ 1 114.0662 -0.23
  128.0567 C3H6N5O+ 1 128.0567 0.01
  128.0818 C5H10N3O+ 1 128.0818 -0.27
  156.088 C5H10N5O+ 1 156.088 -0.03
  198.1349 C8H16N5O+ 1 198.1349 -0.19
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0084 373773.1 16
  71.0604 247032.4 10
  85.0508 36583.3 1
  86.0349 3047277.5 134
  96.0555 49343.5 2
  97.0396 654598.3 28
  113.0821 110697.2 4
  114.0662 2432441.2 107
  128.0567 198656.8 8
  128.0818 418983.6 18
  156.088 9160291 404
  198.1349 22602332 999
//