MassBank Record: UA002903



 Atrazine; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA002903
RECORD_TITLE: Atrazine; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 29

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: CCNc1nc(nc(n1)Cl)NC(C)C 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$LINK: KEGG C06551 CH$LINK: PUBCHEM CID:2256 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2169
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 216.101 MS$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 1.5.2.3
PK$SPLASH: splash10-00di-0900000000-57d9ea6bf49c3d43944d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0056 CH4ClN2+ 1 79.0058 -1.8 96.0555 C4H6N3+ 1 96.0556 -1.7 104.0008 C2H3ClN3+ 1 104.001 -1.93 132.032 C4H7ClN3+ 1 132.0323 -1.9 138.0772 C5H8N5+ 1 138.0774 -1.39 138.1023 C7H12N3+ 1 138.1026 -1.69 146.0226 C3H5ClN5+ 1 146.0228 -1.23 146.0478 C5H9ClN3+ 1 146.048 -1.31 174.0539 C5H9ClN5+ 1 174.0541 -1.43 180.124 C8H14N5+ 1 180.1244 -1.84 188.0695 C6H11ClN5+ 1 188.0697 -1.49 216.1006 C8H15ClN5+ 1 216.101 -2.27 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 79.0056 23769.2 3 96.0555 151418.5 19 104.0008 105524.7 13 132.032 51825.3 6 138.0772 24927.7 3 138.1023 156731.1 20 146.0226 79558.2 10 146.0478 93268.2 12 174.0539 7641066.6 999 180.124 17089.6 2 188.0695 54280 7 216.1006 353656.4 46 //