MassBank Record: EA027955



 Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027955
RECORD_TITLE: Atrazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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 4.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 196.1211 MS$FOCUSED_ION: PRECURSOR_M/Z 196.1204 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: splash10-001i-9400000000-38769d704f2257c02159 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0459 C3H5N2- 1 69.0458 0.99 83.0616 C4H7N2- 1 83.0615 1.06 111.0681 C4H7N4- 1 111.0676 4.23 125.0835 C5H9N4- 1 125.0833 1.6 154.0733 C5H8N5O- 1 154.0734 -0.74 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 69.0459 7399.8 281 83.0616 26216.4 999 111.0681 3530.6 134 125.0835 6802.2 259 154.0733 7580.2 288 //