ACCESSION: MSBNK-Eawag-EA275913
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2759

CH$NAME: Cyanazine
CH$NAME: 2-[[4-chloranyl-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methyl-propanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₃ClN₆
CH$EXACT_MASS: 240.0890
CH$SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N
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$LINK: CHEMSPIDER 28552
CH$LINK: COMPTOX DTXSID1023990

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 241.0971
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0963
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0uxr-9600000000-d2aaf52759d3fa4591bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.44
  61.9792 CHClN+ 1 61.9792 -0.37
  67.0291 C3H3N2+ 1 67.0291 0.38
  68.0243 C2H2N3+ 1 68.0243 0.39
  71.0604 C3H7N2+ 1 71.0604 0.22
  79.0058 CH4ClN2+ 1 79.0058 -0.03
  83.0604 C4H7N2+ 1 83.0604 0.06
  85.076 C4H9N2+ 1 85.076 0.3
  90.0105 C3H5ClN+ 1 90.0105 -0.04
  95.0604 C5H7N2+ 1 95.0604 0.16
  96.0556 C4H6N3+ 1 96.0556 -0.04
  104.001 C2H3ClN3+ 1 104.001 0.18
  108.0556 C5H6N3+ 1 108.0556 -0.5
  110.0461 C3H4N5+ 1 110.0461 -0.38
  110.0712 C5H8N3+ 1 110.0713 -0.31
  111.0789 C5H9N3+ 1 111.0791 -1.79
  119.037 C4H8ClN2+ 1 119.0371 -0.27
  132.0323 C4H7ClN3+ 1 132.0323 -0.31
  136.0868 C7H10N3+ 1 136.0869 -0.62
  138.0774 C5H8N5+ 1 138.0774 -0.45
  144.032 C5H7ClN3+ 1 144.0323 -1.81
  146.0227 C3H5ClN5+ 1 146.0228 -0.47
  150.0774 C6H8N5+ 1 150.0774 -0.41
  173.0587 C6H10ClN4+ 1 173.0589 -0.81
  174.054 C5H9ClN5+ 1 174.0541 -0.4
  177.0885 C7H9N6+ 1 177.0883 0.96
  186.0541 C6H9ClN5+ 1 186.0541 0.22
  214.0851 C8H13ClN5+ 1 214.0854 -1.4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.0651 20936.9 24
  61.9792 82607 98
  67.0291 12818 15
  68.0243 754615.9 900
  71.0604 277498.5 331
  79.0058 141199.9 168
  83.0604 233549.9 278
  85.076 7319.5 8
  90.0105 17770.3 21
  95.0604 4587.8 5
  96.0556 224773.2 268
  104.001 837224 999
  108.0556 29960.9 35
  110.0461 21611.4 25
  110.0712 27068.5 32
  111.0789 6338.6 7
  119.037 33689.5 40
  132.0323 135853 162
  136.0868 38568.2 46
  138.0774 17617.1 21
  144.032 7795.9 9
  146.0227 66164.5 78
  150.0774 7582.8 9
  173.0587 8215.9 9
  174.054 38133.9 45
  177.0885 3974.7 4
  186.0541 7651.4 9
  214.0851 41224.3 49
//