MassBank Record: SM844101



 2-Hydroxyatrazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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: PUBCHEM CID:16553 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15693
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //