ACCESSION: MSBNK-LCSB-LU085803
RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 45; 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 8027
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8026

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 7907474
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$SPLASH: splash10-0ul0-2940000000-a62f01eb31dd9d49e463
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.67
  68.0242 C2H2N3+ 1 68.0243 -1.51
  71.0603 C3H7N2+ 1 71.0604 -1.28
  74.0964 C4H12N+ 1 74.0964 0.12
  79.0057 CH4ClN2+ 1 79.0058 -0.6
  90.0105 C3H5ClN+ 1 90.0105 -0.28
  96.0556 C4H6N3+ 1 96.0556 -0.62
  104.0009 C2H3ClN3+ 1 104.001 -0.79
  107.0371 C3H8ClN2+ 1 107.0371 0.46
  110.046 C3H4N5+ 1 110.0461 -0.81
  118.0413 C5H9ClN+ 2 118.0418 -4.33
  124.0869 C6H10N3+ 1 124.0869 -0.33
  132.0322 C4H7ClN3+ 2 132.0323 -0.62
  138.0773 C5H8N5+ 2 138.0774 -1.15
  145.0283 C4H6ClN4+ 1 145.0276 4.92
  146.0227 C3H5ClN5+ 1 146.0228 -0.41
  146.0359 C4H7ClN4+ 1 146.0354 3.44
  166.1086 C7H12N5+ 1 166.1087 -0.49
  174.054 C5H9ClN5+ 1 174.0541 -0.66
  187.0619 C6H10ClN5+ 1 187.0619 -0.16
  200.0697 C7H11ClN5+ 1 200.0697 -0.01
  202.0853 C7H13ClN5+ 1 202.0854 -0.71
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  61.9791 18501.6 5
  68.0242 168971.3 46
  71.0603 538538.7 148
  74.0964 4564.2 1
  79.0057 72653.6 19
  90.0105 67355.6 18
  96.0556 836412 230
  104.0009 637261.4 175
  107.0371 22915.9 6
  110.046 7032.6 1
  118.0413 7965.3 2
  124.0869 2450601 674
  132.0322 2501073.2 688
  138.0773 55976.1 15
  145.0283 3755.3 1
  146.0227 46299.3 12
  146.0359 19322.3 5
  166.1086 356937.3 98
  174.054 579424.8 159
  187.0619 5366 1
  200.0697 10828.1 2
  202.0853 3630627.2 999
//