ACCESSION: MSBNK-LCSB-LU014005
RECORD_TITLE: Deisopropylatrazine; LC-ESI-QFT; MS2; CE: 75; 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 140
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6172
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6168
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Deisopropylatrazine
CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₈ClN₅
CH$EXACT_MASS: 173.0468
CH$SMILES: CCNC1=NC(N)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
CH$LINK: CAS 1007-28-9
CH$LINK: CHEBI 27399
CH$LINK: KEGG C06556
CH$LINK: PUBCHEM CID:13878
CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13278

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 11.807 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 174.0541
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3586068.65625
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$SPLASH: splash10-0gdi-9500000000-fce9ca31abd6fb49d39c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 0.59
  68.0243 C2H2N3+ 1 68.0243 -0.03
  71.0604 C3H7N2+ 1 71.0604 -0.24
  79.0058 CH4ClN2+ 1 79.0058 0.29
  90.0106 C3H5ClN+ 1 90.0105 0.93
  96.0557 C4H6N3+ 1 96.0556 0.55
  104.001 C2H3ClN3+ 1 104.001 0.4
  110.0462 C3H4N5+ 1 110.0461 1.02
  132.0324 C4H7ClN3+ 2 132.0323 0.79
  138.0775 C5H8N5+ 1 138.0774 0.67
  146.0229 C3H5ClN5+ 1 146.0228 0.72
  174.0543 C5H9ClN5+ 1 174.0541 0.94
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9792 142725.2 114
  68.0243 1244224.6 999
  71.0604 369930.8 297
  79.0058 639898.2 513
  90.0106 32662.4 26
  96.0557 556839.4 447
  104.001 1089875.8 875
  110.0462 72884.2 58
  132.0324 301390.1 241
  138.0775 51217.7 41
  146.0229 118275.3 94
  174.0543 118529.7 95
//