ACCESSION: MSBNK-LCSB-LU004606
RECORD_TITLE: Cyanazine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 46
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7685
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7683
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Cyanazine
CH$NAME: 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃ClN₆
CH$EXACT_MASS: 240.0890
CH$SMILES: CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: CAS 21725-46-2
CH$LINK: CHEBI 38069
CH$LINK: KEGG C14299
CH$LINK: PUBCHEM CID:30773
CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28552

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 14.799 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 241.0963
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7388521.1875
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$SPLASH: splash10-0gb9-9300000000-19898bc47dcf2ad4142c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0291 C2H3N2+ 1 55.0291 0.75
  56.0495 C3H6N+ 1 56.0495 0.32
  58.0652 C3H8N+ 1 58.0651 0.67
  61.9792 CHClN+ 1 61.9792 -0.03
  67.029 C3H3N2+ 1 67.0291 -0.7
  68.0243 C2H2N3+ 1 68.0243 -0.53
  69.0447 C3H5N2+ 1 69.0447 0
  70.0651 C4H8N+ 1 70.0651 -0.24
  71.0603 C3H7N2+ 1 71.0604 -0.71
  74.0964 C4H12N+ 1 74.0964 -0.95
  78.0104 C2H5ClN+ 1 78.0105 -1.22
  79.0057 CH4ClN2+ 1 79.0058 -0.24
  83.0604 C4H7N2+ 1 83.0604 -0.22
  90.0105 C3H5ClN+ 1 90.0105 0.36
  93.0195 C3HN4+ 1 93.0196 -0.28
  95.0604 C5H7N2+ 1 95.0604 0.6
  96.0556 C4H6N3+ 1 96.0556 0.09
  102.0105 C4H5ClN+ 1 102.0105 -0.05
  103.0057 C3H4ClN2+ 1 103.0058 -0.51
  104.001 C2H3ClN3+ 1 104.001 -0.07
  108.0556 C5H6N3+ 1 108.0556 -0.19
  110.0462 C3H4N5+ 1 110.0461 0.71
  110.0713 C5H8N3+ 1 110.0713 0.59
  111.0791 C5H9N3+ 1 111.0791 0.21
  119.0372 C4H8ClN2+ 1 119.0371 0.94
  121.0509 C5H5N4+ 1 121.0509 -0.09
  132.0324 C4H7ClN3+ 2 132.0323 0.49
  135.0665 C6H7N4+ 2 135.0665 -0.17
  136.0744 C6H8N4+ 2 136.0743 0.29
  136.0868 C7H10N3+ 1 136.0869 -0.74
  138.0774 C5H8N5+ 2 138.0774 0.13
  144.0321 C5H7ClN3+ 2 144.0323 -1.35
  145.0273 C4H6ClN4+ 2 145.0276 -1.51
  146.0228 C3H5ClN5+ 1 146.0228 0.11
  150.0773 C6H8N5+ 2 150.0774 -0.77
  172.0381 C5H7ClN5+ 1 172.0384 -1.93
  173.0592 C6H10ClN4+ 2 173.0589 2.13
  174.0541 C5H9ClN5+ 1 174.0541 0.22
  186.054 C6H9ClN5+ 1 186.0541 -0.28
  214.0853 C8H13ClN5+ 1 214.0854 -0.24
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  55.0291 11388.9 8
  56.0495 15308.2 11
  58.0652 62977.4 46
  61.9792 257361.2 188
  67.029 25219.8 18
  68.0243 1362305.8 999
  69.0447 5459.3 4
  70.0651 4700.2 3
  71.0603 552154.4 404
  74.0964 3636.8 2
  78.0104 5626 4
  79.0057 269829.2 197
  83.0604 309350.2 226
  90.0105 29507.2 21
  93.0195 8289.5 6
  95.0604 5241.3 3
  96.0556 311119.2 228
  102.0105 4145.6 3
  103.0057 6241.2 4
  104.001 883884.6 648
  108.0556 35386.3 25
  110.0462 30319.8 22
  110.0713 33496.6 24
  111.0791 13344.3 9
  119.0372 30256.6 22
  121.0509 2716 1
  132.0324 79864.7 58
  135.0665 5330.5 3
  136.0744 2562.7 1
  136.0868 23141.5 16
  138.0774 10545.6 7
  144.0321 4075.3 2
  145.0273 2696.5 1
  146.0228 38650.2 28
  150.0773 5261.1 3
  172.0381 2283.7 1
  173.0592 2916.9 2
  174.0541 8788.8 6
  186.054 2535 1
  214.0853 6963.7 5
//