ACCESSION: MSBNK-LCSB-LU071806
RECORD_TITLE: Atrazine; LC-ESI-QFT; MS2; CE: 90; 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 8492
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8489
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16355613.21875
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$SPLASH: splash10-0gb9-9400000000-5c8903876cd1892d0494
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 ClH4N+ 1 53.0027 -8.74
  61.9792 CHClN+ 1 61.9792 -0.39
  68.0243 C2H2N3+ 1 68.0243 -0.73
  71.0603 C3H7N2+ 1 71.0604 -0.72
  74.0963 C4H12N+ 1 74.0964 -1.03
  79.0057 CH4ClN2+ 1 79.0058 -0.34
  90.0105 C3H5ClN+ 1 90.0105 -0.32
  96.0556 C4H6N3+ 1 96.0556 -0.35
  104.001 C2H3ClN3+ 1 104.001 -0.48
  107.0371 C3H8ClN2+ 1 107.0371 0.11
  110.0461 C3H4N5+ 1 110.0461 -0.12
  132.0323 C4H7ClN3+ 2 132.0323 0.04
  138.0775 C5H8N5+ 2 138.0774 0.37
  146.0228 C3H5ClN5+ 1 146.0228 -0.31
  172.0382 C5H7ClN5+ 1 172.0384 -1.24
  174.0541 C5H9ClN5+ 1 174.0541 0.12
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0022 25216.7 7
  61.9792 464323.6 136
  68.0243 3400611.5 999
  71.0603 761873.4 223
  74.0963 4428.6 1
  79.0057 1400194.1 411
  90.0105 58814.6 17
  96.0556 1024675 301
  104.001 2450597.2 719
  107.0371 6607.9 1
  110.0461 178396.4 52
  132.0323 317766.7 93
  138.0775 84612.1 24
  146.0228 272481.8 80
  172.0382 4549.2 1
  174.0541 114380.7 33
//