ACCESSION: MSBNK-Eawag-EA275912
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0v59-8910000000-434b659fe82bdf5dca1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.3
  61.9791 CHClN+ 1 61.9792 -0.86
  67.0291 C3H3N2+ 1 67.0291 -0.07
  68.0244 C2H2N3+ 1 68.0243 0.68
  71.0604 C3H7N2+ 1 71.0604 0.36
  79.0058 CH4ClN2+ 1 79.0058 0.22
  83.0604 C4H7N2+ 1 83.0604 0.18
  85.0759 C4H9N2+ 1 85.076 -1.94
  90.0105 C3H5ClN+ 1 90.0105 -0.15
  95.0604 C5H7N2+ 1 95.0604 0.16
  96.0556 C4H6N3+ 1 96.0556 0.17
  104.001 C2H3ClN3+ 1 104.001 0.18
  108.0557 C5H6N3+ 1 108.0556 0.52
  110.0461 C3H4N5+ 1 110.0461 -0.1
  110.0713 C5H8N3+ 1 110.0713 0.15
  111.0791 C5H9N3+ 1 111.0791 -0.35
  119.0371 C4H8ClN2+ 1 119.0371 0.15
  132.0323 C4H7ClN3+ 1 132.0323 -0.09
  136.0869 C7H10N3+ 1 136.0869 -0.03
  138.0774 C5H8N5+ 1 138.0774 -0.08
  144.0324 C5H7ClN3+ 1 144.0323 0.48
  146.0228 C3H5ClN5+ 1 146.0228 0.01
  150.0773 C6H8N5+ 1 150.0774 -0.88
  173.0589 C6H10ClN4+ 1 173.0589 0.11
  174.054 C5H9ClN5+ 1 174.0541 -0.57
  177.0886 C7H9N6+ 1 177.0883 1.46
  178.1087 C8H12N5+ 1 178.1087 -0.29
  186.0539 C6H9ClN5+ 1 186.0541 -0.8
  197.0585 C8H10ClN4+ 1 197.0589 -1.98
  214.0852 C8H13ClN5+ 1 214.0854 -0.79
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.065 14444.3 14
  61.9791 62223 63
  67.0291 12362.2 12
  68.0244 708776 727
  71.0604 361790.2 371
  79.0058 182661.4 187
  83.0604 254608.2 261
  85.0759 14263.6 14
  90.0105 35483.2 36
  95.0604 9005.8 9
  96.0556 456324.4 468
  104.001 973287.1 999
  108.0557 42469.3 43
  110.0461 26010.1 26
  110.0713 71322.2 73
  111.0791 12964.4 13
  119.0371 107975.1 110
  132.0323 432545 443
  136.0869 142817.6 146
  138.0774 53195.7 54
  144.0324 31226.3 32
  146.0228 141868.6 145
  150.0773 12161.4 12
  173.0589 42268 43
  174.054 160556.3 164
  177.0886 16797.5 17
  178.1087 32856 33
  186.0539 46520.6 47
  197.0585 11383.3 11
  214.0852 449611 461
//