ACCESSION: MSBNK-Eawag-EA275907
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0uxr-9600000000-f88dd60d34c00e4ba488
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.42
  61.9792 CHClN+ 1 61.9792 -0.05
  67.0291 C3H3N2+ 1 67.0291 0.98
  68.0244 C2H2N3+ 1 68.0243 0.54
  71.0604 C3H7N2+ 1 71.0604 0.5
  79.0058 CH4ClN2+ 1 79.0058 0.1
  83.0604 C4H7N2+ 1 83.0604 0.31
  90.0106 C3H5ClN+ 1 90.0105 1.63
  96.0556 C4H6N3+ 1 96.0556 0.07
  104.001 C2H3ClN3+ 1 104.001 0.28
  108.0557 C5H6N3+ 1 108.0556 0.89
  110.0462 C3H4N5+ 1 110.0461 0.89
  110.0713 C5H8N3+ 1 110.0713 0.15
  119.0372 C4H8ClN2+ 1 119.0371 0.9
  132.0323 C4H7ClN3+ 1 132.0323 0.14
  136.0868 C7H10N3+ 1 136.0869 -1.13
  138.0775 C5H8N5+ 1 138.0774 0.49
  144.0322 C5H7ClN3+ 1 144.0323 -0.91
  146.0227 C3H5ClN5+ 1 146.0228 -0.54
  174.0538 C5H9ClN5+ 1 174.0541 -1.66
  214.0857 C8H13ClN5+ 1 214.0854 1.5
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  58.0652 43427.4 33
  61.9792 139485.6 108
  67.0291 19131.1 14
  68.0244 1233543 955
  71.0604 480600.6 372
  79.0058 257170 199
  83.0604 354391.6 274
  90.0106 18328.5 14
  96.0556 360571.2 279
  104.001 1289790.8 999
  108.0557 30932 23
  110.0462 35383.2 27
  110.0713 64980.7 50
  119.0372 61849.7 47
  132.0323 222390 172
  136.0868 65988.6 51
  138.0775 35613 27
  144.0322 14313.1 11
  146.0227 109611.4 84
  174.0538 54273.7 42
  214.0857 71731.2 55
//