ACCESSION: MSBNK-Eawag-EA275906
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0v59-8910000000-ced0db3f3aee96be6d35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.62
  61.9793 CHClN+ 1 61.9792 0.76
  67.0291 C3H3N2+ 1 67.0291 0.98
  68.0244 C2H2N3+ 1 68.0243 0.54
  71.0604 C3H7N2+ 1 71.0604 0.36
  79.0058 CH4ClN2+ 1 79.0058 0.86
  83.0604 C4H7N2+ 1 83.0604 0.55
  85.0761 C4H9N2+ 1 85.076 1.47
  90.0105 C3H5ClN+ 1 90.0105 -0.04
  96.0557 C4H6N3+ 1 96.0556 0.38
  104.0011 C2H3ClN3+ 1 104.001 0.66
  108.0557 C5H6N3+ 1 108.0556 0.71
  110.046 C3H4N5+ 1 110.0461 -0.83
  110.0713 C5H8N3+ 1 110.0713 0.42
  111.0796 C5H9N3+ 1 111.0791 4.24
  119.037 C4H8ClN2+ 1 119.0371 -0.78
  132.0323 C4H7ClN3+ 1 132.0323 0.29
  136.087 C7H10N3+ 1 136.0869 0.85
  138.0772 C5H8N5+ 1 138.0774 -1.24
  144.0325 C5H7ClN3+ 1 144.0323 1.52
  146.0228 C3H5ClN5+ 1 146.0228 -0.13
  150.0774 C6H8N5+ 1 150.0774 -0.08
  173.0587 C6H10ClN4+ 1 173.0589 -0.93
  174.0541 C5H9ClN5+ 1 174.0541 0.06
  178.1089 C8H12N5+ 1 178.1087 1.23
  186.0539 C6H9ClN5+ 1 186.0541 -0.86
  197.0594 C8H10ClN4+ 1 197.0589 2.84
  214.0853 C8H13ClN5+ 1 214.0854 -0.6
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  58.0652 29627.9 21
  61.9793 114527.8 84
  67.0291 25874 19
  68.0244 1068936.9 785
  71.0604 528214.6 388
  79.0058 261997 192
  83.0604 378291.3 278
  85.0761 15867.5 11
  90.0105 56689.7 41
  96.0557 668786.5 491
  104.0011 1358865 999
  108.0557 49263.6 36
  110.046 43512.7 31
  110.0713 96214.5 70
  111.0796 23275 17
  119.037 187485.9 137
  132.0323 652912.4 480
  136.087 219919.7 161
  138.0772 60766.4 44
  144.0325 64900.2 47
  146.0228 176435.9 129
  150.0774 13534.2 9
  173.0587 78782.9 57
  174.0541 220094.2 161
  178.1089 40048.3 29
  186.0539 46790.4 34
  197.0594 11235.9 8
  214.0853 619060.6 455
//