ACCESSION: MSBNK-LCSB-LU004603
RECORD_TITLE: Cyanazine; LC-ESI-QFT; MS2; CE: 45; 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 7714
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7710
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 6453365.5
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$SPLASH: splash10-03di-2590000000-090ff8b5900d70d8fd76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.65
  61.9791 CHClN+ 1 61.9792 -1.75
  68.0242 C2H2N3+ 1 68.0243 -1.09
  70.0651 C4H8N+ 1 70.0651 -1
  71.0603 C3H7N2+ 1 71.0604 -1.68
  79.0057 CH4ClN2+ 1 79.0058 -0.82
  83.0603 C4H7N2+ 1 83.0604 -1.23
  90.0105 C3H5ClN+ 1 90.0105 -0.4
  96.0556 C4H6N3+ 1 96.0556 -0.47
  103.0056 C3H4ClN2+ 1 103.0058 -1.4
  104.0009 C2H3ClN3+ 1 104.001 -0.73
  107.037 C3H8ClN2+ 1 107.0371 -0.33
  108.0556 C5H6N3+ 1 108.0556 -0.4
  110.0462 C3H4N5+ 1 110.0461 0.57
  110.0712 C5H8N3+ 1 110.0713 -0.38
  111.079 C5H9N3+ 1 111.0791 -0.96
  111.0916 C6H11N2+ 1 111.0917 -0.71
  119.037 C4H8ClN2+ 1 119.0371 -0.34
  132.0323 C4H7ClN3+ 2 132.0323 -0.32
  135.0666 C6H7N4+ 2 135.0665 0.28
  136.0744 C6H8N4+ 2 136.0743 0.29
  136.0869 C7H10N3+ 1 136.0869 -0.06
  138.0774 C5H8N5+ 2 138.0774 0.13
  144.0323 C5H7ClN3+ 2 144.0323 -0.29
  145.0272 C4H6ClN4+ 2 145.0276 -2.25
  146.0228 C3H5ClN5+ 1 146.0228 -0.31
  150.0775 C6H8N5+ 2 150.0774 0.45
  163.0977 C8H11N4+ 1 163.0978 -0.73
  171.043 C6H8ClN4+ 2 171.0432 -0.99
  173.0588 C6H10ClN4+ 2 173.0589 -0.25
  174.0541 C5H9ClN5+ 1 174.0541 -0.13
  177.0883 C7H9N6+ 2 177.0883 -0.11
  178.1087 C8H12N5+ 1 178.1087 -0.36
  180.1245 C8H14N5+ 1 180.1244 0.69
  186.0541 C6H9ClN5+ 1 186.0541 -0.12
  197.0589 C8H10ClN4+ 2 197.0589 0.42
  205.1196 C9H13N6+ 1 205.1196 -0.14
  213.0651 C7H10ClN6+ 1 213.065 0.25
  214.0853 C8H13ClN5+ 1 214.0854 -0.59
  241.0962 C9H14ClN6+ 1 241.0963 -0.41
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  58.0651 4426.6 1
  61.9791 15016.3 5
  68.0242 112553.4 42
  70.0651 4926.2 1
  71.0603 140314.1 52
  79.0057 101071.6 38
  83.0603 49653.4 18
  90.0105 37291.6 14
  96.0556 533189.9 200
  103.0056 2942.2 1
  104.0009 335006.3 126
  107.037 4530.2 1
  108.0556 7698.9 2
  110.0462 11437.6 4
  110.0712 114029.7 42
  111.079 15868.4 5
  111.0916 10673.1 4
  119.037 134207.4 50
  132.0323 326447 122
  135.0666 7559.3 2
  136.0744 6129.6 2
  136.0869 117629.5 44
  138.0774 35685.2 13
  144.0323 18615.4 7
  145.0272 4750.5 1
  146.0228 87927.4 33
  150.0775 8818.7 3
  163.0977 99678.8 37
  171.043 34717.8 13
  173.0588 85140.3 32
  174.0541 293477.7 110
  177.0883 56333.2 21
  178.1087 77824.5 29
  180.1245 12285.2 4
  186.0541 57179.4 21
  197.0589 15973 6
  205.1196 206152.7 77
  213.0651 3861.4 1
  214.0853 2651906.5 999
  241.0962 423098.6 159
//