MassBank Record: UF403302



 Atrazine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF403302
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4033

CH$NAME: Atrazine CH$NAME: 6-Chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H14ClN5 CH$EXACT_MASS: 215.0938 CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: CHEBI 15930 CH$LINK: KEGG C06551 CH$LINK: PUBCHEM CID:2256 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2169
AC$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 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 23.294 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 242.1429 MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-fz00000000-05f231a487689f088bf1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0603 C3H7N2+ 1 71.0604 -1.69 79.0056 CH4ClN2+ 1 79.0058 -1.29 90.0104 C3H5ClN+ 1 90.0105 -1.29 96.0555 C4H6N3+ 1 96.0556 -1 104.0009 C2H3ClN3+ 1 104.001 -0.97 110.0461 C3H4N5+ 1 110.0461 -0.47 132.0322 C4H7ClN3+ 1 132.0323 -0.84 138.0774 C5H8N5+ 1 138.0774 -0.44 146.0227 C3H5ClN5+ 1 146.0228 -0.97 174.054 C5H9ClN5+ 1 174.0541 -0.83 216.1013 C8H15ClN5+ 1 216.101 1.01 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 71.0603 196910.9 125 79.0056 643481.9 411 90.0104 27821.5 17 96.0555 834348 532 104.0009 1563967.8 999 110.0461 103509.7 66 132.0322 610036.4 389 138.0774 195217.7 124 146.0227 580323.4 370 174.054 851912.1 544 216.1013 16234.3 10 //