ACCESSION: MSBNK-LCSB-LU085804
RECORD_TITLE: Simazine; LC-ESI-QFT; MS2; CE: 60; 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 8014
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8012

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 9247256
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$SPLASH: splash10-0fl1-6900000000-7bde2acd821af7b3d19c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0134 C2HN2+ 1 53.0134 0.43
  61.9791 CHClN+ 1 61.9792 -0.87
  68.0243 C2H2N3+ 1 68.0243 -0.72
  71.0603 C3H7N2+ 1 71.0604 -0.74
  74.0964 C4H12N+ 1 74.0964 -1.02
  79.0057 CH4ClN2+ 1 79.0058 -0.41
  89.0385 C7H5+ 1 89.0386 -1.01
  90.0105 C3H5ClN+ 1 90.0105 0.06
  90.0465 C7H6+ 1 90.0464 0.8
  96.0556 C4H6N3+ 1 96.0556 -0.38
  104.0009 C2H3ClN3+ 1 104.001 -0.5
  107.0371 C3H8ClN2+ 1 107.0371 0.82
  110.0461 C3H4N5+ 1 110.0461 -0.12
  118.0413 C5H9ClN+ 2 118.0418 -4.4
  124.0869 C6H10N3+ 1 124.0869 0.04
  132.0323 C4H7ClN3+ 2 132.0323 -0.28
  138.0773 C5H8N5+ 2 138.0774 -0.6
  145.0283 C4H6ClN4+ 1 145.0276 5.24
  146.0228 C3H5ClN5+ 1 146.0228 0.12
  146.0361 C4H7ClN4+ 1 146.0354 5.22
  166.1087 C7H12N5+ 1 166.1087 -0.12
  174.0541 C5H9ClN5+ 1 174.0541 -0.22
  200.0697 C7H11ClN5+ 1 200.0697 -0.01
  202.0853 C7H13ClN5+ 1 202.0854 -0.34
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  53.0134 2968.4 1
  61.9791 90742 44
  68.0243 942775.3 465
  71.0603 1340824 662
  74.0964 3106.8 1
  79.0057 189606.3 93
  89.0385 5062.3 2
  90.0105 104178.3 51
  90.0465 17444.6 8
  96.0556 1924414.1 950
  104.0009 1980646.9 978
  107.0371 22412.9 11
  110.0461 23555.8 11
  118.0413 22678.5 11
  124.0869 1588411.1 784
  132.0323 2022603.9 999
  138.0773 79979.3 39
  145.0283 12993.1 6
  146.0228 75216.2 37
  146.0361 13416.2 6
  166.1087 252139.8 124
  174.0541 338446.5 167
  200.0697 6897.8 3
  202.0853 625336.8 308
//