MassBank Record: EA027914



 Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027914
RECORD_TITLE: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 279

CH$NAME: Atrazine-2-hydroxy CH$NAME: 2-Hydroxyatrazine CH$NAME: 2-(ethylamino)-6-(isopropylamino)-1H-s-triazin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H15N5O CH$EXACT_MASS: 197.1277 CH$SMILES: c1(nc(nc(n1)O)NCC)NC(C)C CH$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: CHEBI 18316 CH$LINK: KEGG C06552 CH$LINK: PUBCHEM CID:16553 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15693
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 198.1353 MS$FOCUSED_ION: PRECURSOR_M/Z 198.1349 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-0900000000-976fad3cb472c80b30b4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 86.035 C2H4N3O+ 1 86.0349 1.42 97.0397 C4H5N2O+ 1 97.0396 0.42 113.0823 C4H9N4+ 1 113.0822 0.95 114.0663 C4H8N3O+ 1 114.0662 1.33 128.082 C5H10N3O+ 1 128.0818 1.11 141.0771 C5H9N4O+ 1 141.0771 0.09 156.0881 C5H10N5O+ 1 156.088 0.86 170.1038 C6H12N5O+ 1 170.1036 0.79 198.1349 C8H16N5O+ 1 198.1349 -0.44 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 86.035 4417431 43 97.0397 152409.3 1 113.0823 417962.2 4 114.0663 7683064.5 75 128.082 5015860.9 49 141.0771 171530.6 1 156.0881 101845729.2 999 170.1038 142997.2 1 198.1349 419286.4 4 //