MassBank Record: EA027754



 Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA027754
RECORD_TITLE: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE: 45%; 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 277

CH$NAME: Atrazine-desethyl-2-hydroxy CH$NAME: 2-amino-6-(isopropylamino)-1H-s-triazin-4-one CH$NAME: Prometon-Hydroxy-Desisopropyl CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H11N5O CH$EXACT_MASS: 169.0964 CH$SMILES: n(c(nc1NC(C)C)O)c(n1)N CH$IUPAC: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12) CH$LINK: CAS 19988-24-0 CH$LINK: PUBCHEM CID:107740 CH$LINK: INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 96906
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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 1.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 168.0898 MS$FOCUSED_ION: PRECURSOR_M/Z 168.0891 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: splash10-016r-1900000000-552b601967bebbb87b4c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0367 C2H3N4- 1 83.0363 4.34 83.0614 C4H7N2- 1 83.0615 -0.26 125.0833 C5H9N4- 1 125.0833 0.48 126.042 C3H4N5O- 1 126.0421 -1.3 168.089 C6H10N5O- 1 168.0891 -0.26 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 83.0367 2356.9 74 83.0614 10664.5 338 125.0833 26985.5 855 126.042 4403.1 139 168.089 31496.2 999 //