MassBank Record: UF403301



 Atrazine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF403301
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 55; 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 55 (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: splash10-5z60000000-536c31090c6309d86073 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0603 C3H7N2+ 1 71.0604 -1.26 79.0057 CH4ClN2+ 1 79.0058 -1.1 90.0106 C3H5ClN+ 1 90.0105 1.08 96.0555 C4H6N3+ 1 96.0556 -0.84 104.0009 C2H3ClN3+ 1 104.001 -0.97 110.046 C3H4N5+ 1 110.0461 -1.02 132.0323 C4H7ClN3+ 1 132.0323 -0.38 138.0774 C5H8N5+ 1 138.0774 -0.22 138.1024 C7H12N3+ 1 138.1026 -1.59 146.0227 C3H5ClN5+ 1 146.0228 -0.65 146.0478 C5H9ClN3+ 1 146.048 -1.01 174.054 C5H9ClN5+ 1 174.0541 -0.48 180.1248 C8H14N5+ 1 180.1244 2.55 188.0706 C6H11ClN5+ 1 188.0697 4.53 216.1009 C8H15ClN5+ 1 216.101 -0.48 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 71.0603 92813.3 11 79.0057 635092.3 77 90.0106 38600.3 4 96.0555 1058119.2 129 104.0009 1179309.6 144 110.046 49871.2 6 132.0323 1107144.1 135 138.0774 343678.7 41 138.1024 40677.2 4 146.0227 901436.8 110 146.0478 58743.7 7 174.054 8181026 999 180.1248 37073.4 4 188.0706 41974 5 216.1009 2070153.2 252 //