ACCESSION: MSBNK-Eawag-EQ00026203
RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-0ul0-2950000000-c6c70677c5d089730eb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 -0.9
  71.0603 C3H7N2+ 1 71.0604 -0.76
  79.0057 CH4ClN2+ 1 79.0058 -1.09
  90.0104 C3H5ClN+ 1 90.0105 -1.06
  96.0555 C4H6N3+ 1 96.0556 -0.92
  104.0009 C2H3ClN3+ 1 104.001 -0.94
  124.0869 C6H10N3+ 1 124.0869 -0.52
  132.0322 C4H7ClN3+ 1 132.0323 -0.86
  138.0775 C5H8N5+ 1 138.0774 0.39
  146.0222 C3H5ClN5+ 1 146.0228 -4.23
  166.1086 C7H12N5+ 1 166.1087 -0.46
  174.0539 C5H9ClN5+ 1 174.0541 -0.91
  202.0852 C7H13ClN5+ 1 202.0854 -0.97
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  68.0243 6774260.5 49
  71.0603 16190649 119
  79.0057 2843264.2 20
  90.0104 2570392 18
  96.0555 27653036 203
  104.0009 21486602 158
  124.0869 83297344 613
  132.0322 86752176 638
  138.0775 1552971.6 11
  146.0222 2241676 16
  166.1086 13470822 99
  174.0539 17778182 130
  202.0852 135683520 999
//
