MassBank Record: EA027913



 Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027913
RECORD_TITLE: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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: splash10-02ti-9400000000-2e2bee745d453d203621 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0244 C2H2N3+ 1 68.0243 0.83 69.0084 C2HN2O+ 1 69.0083 1.03 71.0604 C3H7N2+ 1 71.0604 0.92 85.051 C2H5N4+ 1 85.0509 0.91 86.035 C2H4N3O+ 1 86.0349 1.18 96.0557 C4H6N3+ 1 96.0556 1 97.0397 C4H5N2O+ 1 97.0396 0.94 110.046 C3H4N5+ 1 110.0461 -0.83 111.0303 C3H3N4O+ 1 111.0301 1.47 113.0823 C4H9N4+ 1 113.0822 0.95 114.0663 C4H8N3O+ 1 114.0662 1.24 128.0568 C3H6N5O+ 1 128.0567 0.89 128.082 C5H10N3O+ 1 128.0818 0.87 138.0774 C5H8N5+ 1 138.0774 -0.45 139.0614 C5H7N4O+ 1 139.0614 -0.48 156.0881 C5H10N5O+ 1 156.088 0.79 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 68.0244 810411.9 45 69.0084 17690053.5 999 71.0604 1469958.9 83 85.051 843199.4 47 86.035 15857147.3 895 96.0557 490321.7 27 97.0397 5274250.3 297 110.046 116806.2 6 111.0303 73049.9 4 113.0823 685709 38 114.0663 14275873.7 806 128.0568 1453073.4 82 128.082 260773.8 14 138.0774 139265.3 7 139.0614 94743.4 5 156.0881 5377174.5 303 //