ACCESSION: EA275906
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; 75%; 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0652 1 C3H8N+ 58.0651 1.62
  61.9793 1 CHClN+ 61.9792 0.76
  67.0291 1 C3H3N2+ 67.0291 0.98
  68.0244 1 C2H2N3+ 68.0243 0.54
  71.0604 1 C3H7N2+ 71.0604 0.36
  79.0058 1 CH4ClN2+ 79.0058 0.86
  83.0604 1 C4H7N2+ 83.0604 0.55
  85.0761 1 C4H9N2+ 85.076 1.47
  90.0105 1 C3H5ClN+ 90.0105 -0.04
  96.0557 1 C4H6N3+ 96.0556 0.38
  104.0011 1 C2H3ClN3+ 104.001 0.66
  108.0557 1 C5H6N3+ 108.0556 0.71
  110.046 1 C3H4N5+ 110.0461 -0.83
  110.0713 1 C5H8N3+ 110.0713 0.42
  111.0796 1 C5H9N3+ 111.0791 4.24
  119.037 1 C4H8ClN2+ 119.0371 -0.78
  132.0323 1 C4H7ClN3+ 132.0323 0.29
  136.087 1 C7H10N3+ 136.0869 0.85
  138.0772 1 C5H8N5+ 138.0774 -1.24
  144.0325 1 C5H7ClN3+ 144.0323 1.52
  146.0228 1 C3H5ClN5+ 146.0228 -0.13
  150.0774 1 C6H8N5+ 150.0774 -0.08
  173.0587 1 C6H10ClN4+ 173.0589 -0.93
  174.0541 1 C5H9ClN5+ 174.0541 0.06
  178.1089 1 C8H12N5+ 178.1087 1.23
  186.0539 1 C6H9ClN5+ 186.0541 -0.86
  197.0594 1 C8H10ClN4+ 197.0589 2.84
  214.0853 1 C8H13ClN5+ 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
