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MassBank Record: MSBNK-LCSB-LU085802

Simazine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU085802
RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 858
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8043
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8040

CH$NAME: Simazine
CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H12ClN5
CH$EXACT_MASS: 201.0781
CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 122-34-9
CH$LINK: CHEBI 27496
CH$LINK: KEGG C11172
CH$LINK: PUBCHEM CID:5216
CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5027

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 15.238 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 202.0854
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9023093.75
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$SPLASH: splash10-0udi-0190000000-57975d79a91e7a6f8c3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0244 C2H2N3+ 1 68.0243 0.96
  71.0603 C3H7N2+ 1 71.0604 -1.17
  96.0556 C4H6N3+ 1 96.0556 -0.3
  104.0009 C2H3ClN3+ 1 104.001 -0.57
  124.087 C6H10N3+ 1 124.0869 0.28
  132.0323 C4H7ClN3+ 2 132.0323 0.07
  138.0774 C5H8N5+ 2 138.0774 -0.49
  166.1087 C7H12N5+ 1 166.1087 -0.12
  174.0541 C5H9ClN5+ 1 174.0541 0.22
  202.0853 C7H13ClN5+ 1 202.0854 -0.49
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  68.0244 14190.1 1
  71.0603 47772.8 5
  96.0556 76024.3 8
  104.0009 41151.6 4
  124.087 861279.6 94
  132.0323 690062.3 75
  138.0774 10113.5 1
  166.1087 119703.1 13
  174.0541 219351.5 24
  202.0853 9073597 999
//

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