ACCESSION: EA275907
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 28552
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0652 1 C3H8N+ 58.0651 0.42
  61.9792 1 CHClN+ 61.9792 -0.05
  67.0291 1 C3H3N2+ 67.0291 0.98
  68.0244 1 C2H2N3+ 68.0243 0.54
  71.0604 1 C3H7N2+ 71.0604 0.5
  79.0058 1 CH4ClN2+ 79.0058 0.1
  83.0604 1 C4H7N2+ 83.0604 0.31
  90.0106 1 C3H5ClN+ 90.0105 1.63
  96.0556 1 C4H6N3+ 96.0556 0.07
  104.001 1 C2H3ClN3+ 104.001 0.28
  108.0557 1 C5H6N3+ 108.0556 0.89
  110.0462 1 C3H4N5+ 110.0461 0.89
  110.0713 1 C5H8N3+ 110.0713 0.15
  119.0372 1 C4H8ClN2+ 119.0371 0.9
  132.0323 1 C4H7ClN3+ 132.0323 0.14
  136.0868 1 C7H10N3+ 136.0869 -1.13
  138.0775 1 C5H8N5+ 138.0774 0.49
  144.0322 1 C5H7ClN3+ 144.0323 -0.91
  146.0227 1 C3H5ClN5+ 146.0228 -0.54
  174.0538 1 C5H9ClN5+ 174.0541 -1.66
  214.0857 1 C8H13ClN5+ 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
