ACCESSION: MSBNK-LCSB-LU071803
RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 718
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8568
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8565
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.364 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 216.101
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10892528.5
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 2.99.2

PK$SPLASH: splash10-00di-2920000000-351639de1be9a44d9580
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 ClH4N+ 1 53.0027 -9.53
  61.9793 CHClN+ 1 61.9792 2.19
  68.0243 C2H2N3+ 1 68.0243 -1.07
  71.0603 C3H7N2+ 1 71.0604 -1.04
  79.0057 CH4ClN2+ 1 79.0058 -0.63
  85.076 C4H9N2+ 1 85.076 -0.65
  90.0105 C3H5ClN+ 1 90.0105 -0.32
  96.0556 C4H6N3+ 1 96.0556 -0.59
  104.0009 C2H3ClN3+ 1 104.001 -0.63
  110.046 C3H4N5+ 1 110.0461 -0.88
  121.0527 C4H10ClN2+ 1 121.0527 0.1
  132.0323 C4H7ClN3+ 2 132.0323 -0.31
  138.0774 C5H8N5+ 2 138.0774 -0.18
  138.1025 C7H12N3+ 1 138.1026 -0.33
  146.0227 C3H5ClN5+ 1 146.0228 -0.41
  146.0479 C5H9ClN3+ 2 146.048 -0.66
  174.054 C5H9ClN5+ 1 174.0541 -0.4
  180.1244 C8H14N5+ 1 180.1244 -0.08
  188.0696 C6H11ClN5+ 1 188.0697 -0.55
  216.101 C8H15ClN5+ 1 216.101 -0.4
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0022 10374.6 1
  61.9793 9749.3 1
  68.0243 144132.8 21
  71.0603 151226.6 22
  79.0057 774592.2 116
  85.076 24309.5 3
  90.0105 17729.8 2
  96.0556 1155502.6 173
  104.0009 710806.1 106
  110.046 48829.3 7
  121.0527 8736.8 1
  132.0323 806996.4 121
  138.0774 209602.4 31
  138.1025 184919 27
  146.0227 566401.4 84
  146.0479 142811.8 21
  174.054 6657495.5 999
  180.1244 31655.9 4
  188.0696 39683 5
  216.101 2165019 324
//