ACCESSION: MSBNK-LCSB-LU084203
RECORD_TITLE: Propazine; 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 842
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8951
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8948
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Propazine
CH$NAME: 6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₆ClN₅
CH$EXACT_MASS: 229.1094
CH$SMILES: CC(C)NC1=NC(NC(C)C)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
CH$LINK: CAS 139-40-2
CH$LINK: CHEBI 38067
CH$LINK: KEGG C14312
CH$LINK: PUBCHEM CID:4937
CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4768

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 17.270 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22483881.15625
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$SPLASH: splash10-000b-0910000000-e0edd52d9c93131c38bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 ClH4N+ 1 53.0027 -9.75
  61.9793 CHClN+ 1 61.9792 1.28
  68.0242 C2H2N3+ 1 68.0243 -1.18
  79.0057 CH4ClN2+ 1 79.0058 -0.71
  85.076 C4H9N2+ 1 85.076 -0.31
  104.0009 C2H3ClN3+ 1 104.001 -0.57
  110.0461 C3H4N5+ 1 110.0461 -0.37
  110.0713 C5H8N3+ 1 110.0713 -0.14
  146.0227 C3H5ClN5+ 1 146.0228 -0.5
  152.0931 C6H10N5+ 2 152.0931 0.29
  152.1181 C8H14N3+ 1 152.1182 -0.55
  188.0697 C6H11ClN5+ 1 188.0697 -0.34
  230.1166 C9H17ClN5+ 1 230.1167 -0.34
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0022 21559.1 2
  61.9793 12691.2 1
  68.0242 289019 37
  79.0057 359542.1 47
  85.076 53738.4 7
  104.0009 848194.4 111
  110.0461 253126 33
  110.0713 244966.4 32
  146.0227 7611689.5 999
  152.0931 44357.7 5
  152.1181 96575.8 12
  188.0697 7446550.5 977
  230.1166 2422645 317
//