MassBank Record: SM841401



 Atrazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM841401
RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8414

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$EXACT_MASS: 215.09377 CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.936 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 216.1007 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-01b9-2790000000-2c72008b6989c60a42b2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.0244 C2H2N3+ 1 68.0243 1.02 71.0604 C3H7N2+ 1 71.0604 0.62 79.0058 CH4ClN2+ 1 79.0058 0.2 85.076 C4H9N2+ 1 85.076 -0.16 90.0105 C3H5ClN+ 1 90.0105 0.12 96.0556 C4H6N3+ 1 96.0556 -0.04 104.001 C2H3ClN3+ 1 104.001 -0.11 110.0461 C3H4N5+ 1 110.0461 -0.36 132.0323 C4H7ClN3+ 1 132.0323 -0.23 138.0774 C5H8N5+ 1 138.0774 -0.36 138.1025 C7H12N3+ 1 138.1026 -0.51 146.0228 C3H5ClN5+ 1 146.0228 -0.16 146.0479 C5H9ClN3+ 1 146.048 -0.2 174.0541 C5H9ClN5+ 1 174.0541 0.23 180.125 C8H14N5+ 1 180.1244 3.69 188.0698 C6H11ClN5+ 1 188.0697 0.47 216.1011 C8H15ClN5+ 1 216.101 0.27 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 68.0244 11805981 28 71.0604 6836907.5 16 79.0058 33245324 79 85.076 570020.4 1 90.0105 1053459.1 2 96.0556 46307948 111 104.001 31487088 75 110.0461 2853105 6 132.0323 33132084 79 138.0774 8614302 20 138.1025 5622783.5 13 146.0228 24338736 58 146.0479 4428901 10 174.0541 256281744 616 180.125 907404.5 2 188.0698 1498255.8 3 216.1011 415581920 999 //