ACCESSION: MSBNK-Eawag-EQ00026204
RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 262
CH$NAME: Simazine
CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12ClN5
CH$EXACT_MASS: 201.0781231
CH$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 Plus
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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.038 min
MS$FOCUSED_ION: BASE_PEAK 202.0853
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1025756973.84
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0fl1-6900000000-38afb38c51cad94f73fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.34
  68.0243 C2H2N3+ 1 68.0243 -0.78
  71.0603 C3H7N2+ 1 71.0604 -0.98
  79.0056 CH4ClN2+ 1 79.0058 -1.76
  90.0105 C3H5ClN+ 1 90.0105 -0.47
  96.0555 C4H6N3+ 1 96.0556 -1
  104.0009 C2H3ClN3+ 1 104.001 -1.09
  124.0869 C6H10N3+ 1 124.0869 -0.58
  132.0322 C4H7ClN3+ 1 132.0323 -0.86
  138.0771 C5H8N5+ 1 138.0774 -2.04
  146.0226 C3H5ClN5+ 1 146.0228 -1.1
  166.1086 C7H12N5+ 1 166.1087 -0.74
  174.0539 C5H9ClN5+ 1 174.0541 -1.26
  202.0852 C7H13ClN5+ 1 202.0854 -1.12
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.9791 4480664 42
  68.0243 49276876 464
  71.0603 63776884 600
  79.0056 9485261 89
  90.0105 4953416 46
  96.0555 99520208 937
  104.0009 99817584 940
  124.0869 86170656 811
  132.0322 106018000 999
  138.0771 4242962.5 39
  146.0226 3901143.2 36
  166.1086 12711387 119
  174.0539 17006124 160
  202.0852 34213812 322
//
