ACCESSION: EA275904
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  61.979 1 CHClN+ 61.9792 -2.95
  68.0243 1 C2H2N3+ 68.0243 0.1
  71.0604 1 C3H7N2+ 71.0604 -0.21
  79.0057 1 CH4ClN2+ 79.0058 -1.04
  83.0602 1 C4H7N2+ 83.0604 -2.1
  96.0556 1 C4H6N3+ 96.0556 -0.04
  104.001 1 C2H3ClN3+ 104.001 0.37
  110.0712 1 C5H8N3+ 110.0713 -0.49
  119.037 1 C4H8ClN2+ 119.0371 -0.61
  132.0323 1 C4H7ClN3+ 132.0323 -0.01
  136.087 1 C7H10N3+ 136.0869 0.27
  138.0774 1 C5H8N5+ 138.0774 -0.16
  146.023 1 C3H5ClN5+ 146.0228 1.37
  163.0978 1 C8H11N4+ 163.0978 -0.32
  171.0431 1 C6H8ClN4+ 171.0432 -0.41
  173.059 1 C6H10ClN4+ 173.0589 0.58
  174.054 1 C5H9ClN5+ 174.0541 -0.28
  177.0886 1 C7H9N6+ 177.0883 1.69
  178.1087 1 C8H12N5+ 178.1087 -0.29
  180.1242 1 C8H14N5+ 180.1244 -0.9
  186.054 1 C6H9ClN5+ 186.0541 -0.37
  205.1195 1 C9H13N6+ 205.1196 -0.44
  214.0855 1 C8H13ClN5+ 214.0854 0.42
  241.0966 1 C9H14ClN6+ 241.0963 1.21
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  61.979 17563.2 2
  68.0243 235133.3 37
  71.0604 50723.8 8
  79.0057 55222.5 8
  83.0602 38497.8 6
  96.0556 455498.2 73
  104.001 326199.8 52
  110.0712 75662.4 12
  119.037 69378.1 11
  132.0323 219666.3 35
  136.087 87274.1 14
  138.0774 24210.4 3
  146.023 86794.2 13
  163.0978 105093.9 16
  171.0431 36348.1 5
  173.059 76794.7 12
  174.054 643722.8 103
  177.0886 57713.8 9
  178.1087 69790.4 11
  180.1242 15175.7 2
  186.054 100495.9 16
  205.1195 460277.1 73
  214.0855 6216080.6 999
  241.0966 2472794 397
