ACCESSION: MSBNK-UFZ-UF402604
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2019.05.05 (Created 2017.01.05)
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: This spectrum was originally uploaded as desethylterbutylazine and corrected to simazine upon expert review
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4041

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$LINK: CHEMSPIDER 5027
CH$LINK: COMPTOX DTXSID4021268

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 21.882 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 228.1271
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00di-0900000000-db0b1bbc5ed981d0201a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0242 C2H2N3+ 1 68.0243 -2.25
  71.0602 C3H7N2+ 1 71.0604 -2.44
  96.0555 C4H6N3+ 1 96.0556 -1.24
  104.0009 C2H3ClN3+ 1 104.001 -1.12
  107.037 C3H8ClN2+ 1 107.0371 -0.77
  124.0868 C6H10N3+ 1 124.0869 -0.99
  132.0322 C4H7ClN3+ 1 132.0323 -1.07
  138.0774 C5H8N5+ 1 138.0774 -0.33
  146.0226 C3H5ClN5+ 1 146.0228 -1.59
  166.1086 C7H12N5+ 1 166.1087 -0.49
  174.0539 C5H9ClN5+ 1 174.0541 -0.92
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  68.0242 9843.8 20
  71.0602 2195.2 4
  96.0555 40520.8 85
  104.0009 22805 48
  107.037 1942.1 4
  124.0868 473830.9 999
  132.0322 289185.5 609
  138.0774 3199.9 6
  146.0226 4928 10
  166.1086 72838 153
  174.0539 214388.2 452
//