ACCESSION: MSBNK-Eawag-EA275901
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-03di-0090000000-85699c145beabacb4802
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0556 C4H6N3+ 1 96.0556 -0.04
  104.0013 C2H3ClN3+ 1 104.001 2.87
  110.0714 C5H8N3+ 1 110.0713 1.06
  163.0979 C8H11N4+ 1 163.0978 0.29
  171.0437 C6H8ClN4+ 1 171.0432 2.63
  174.0541 C5H9ClN5+ 1 174.0541 -0.23
  177.089 C7H9N6+ 1 177.0883 3.61
  178.1084 C8H12N5+ 1 178.1087 -1.81
  186.0539 C6H9ClN5+ 1 186.0541 -0.96
  205.1197 C9H13N6+ 1 205.1196 0.58
  214.0857 C8H13ClN5+ 1 214.0854 1.22
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  96.0556 85858.3 6
  104.0013 25018.6 1
  110.0714 34571.2 2
  163.0979 174568.2 13
  171.0437 26931.2 2
  174.0541 225093.4 17
  177.089 32747.1 2
  178.1084 44192.1 3
  186.0539 28799.7 2
  205.1197 1866540.7 146
  214.0857 12686781.3 999
//