MassBank Record: EA027713



 Atrazine-desethyl-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: EA027713
RECORD_TITLE: Atrazine-desethyl-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 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 1.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 170.1037 MS$FOCUSED_ION: PRECURSOR_M/Z 170.1036 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: splash10-000i-9300000000-2de12b6a830d8420d401 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0557 CH6N3+ 1 60.0556 0.94 68.0244 C2H2N3+ 1 68.0243 0.54 69.0084 C2HN2O+ 1 69.0083 0.59 85.0509 C2H5N4+ 1 85.0509 0.56 86.0349 C2H4N3O+ 1 86.0349 0.25 110.0462 C3H4N5+ 1 110.0461 0.35 111.0302 C3H3N4O+ 1 111.0301 0.57 128.0567 C3H6N5O+ 1 128.0567 0.42 170.1032 C6H12N5O+ 1 170.1036 -2.51 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 60.0557 119832.1 7 68.0244 417426.6 24 69.0084 1206884.1 72 85.0509 1470338.6 87 86.0349 16692642.7 999 110.0462 213762.4 12 111.0302 76384.4 4 128.0567 7595400.4 454 170.1032 121467.6 7 //