ACCESSION: EA275912
RECORD_TITLE: Cyanazine; LC-ESI-ITFT; MS2; 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.065 1 C3H8N+ 58.0651 -1.3
  61.9791 1 CHClN+ 61.9792 -0.86
  67.0291 1 C3H3N2+ 67.0291 -0.07
  68.0244 1 C2H2N3+ 68.0243 0.68
  71.0604 1 C3H7N2+ 71.0604 0.36
  79.0058 1 CH4ClN2+ 79.0058 0.22
  83.0604 1 C4H7N2+ 83.0604 0.18
  85.0759 1 C4H9N2+ 85.076 -1.94
  90.0105 1 C3H5ClN+ 90.0105 -0.15
  95.0604 1 C5H7N2+ 95.0604 0.16
  96.0556 1 C4H6N3+ 96.0556 0.17
  104.001 1 C2H3ClN3+ 104.001 0.18
  108.0557 1 C5H6N3+ 108.0556 0.52
  110.0461 1 C3H4N5+ 110.0461 -0.1
  110.0713 1 C5H8N3+ 110.0713 0.15
  111.0791 1 C5H9N3+ 111.0791 -0.35
  119.0371 1 C4H8ClN2+ 119.0371 0.15
  132.0323 1 C4H7ClN3+ 132.0323 -0.09
  136.0869 1 C7H10N3+ 136.0869 -0.03
  138.0774 1 C5H8N5+ 138.0774 -0.08
  144.0324 1 C5H7ClN3+ 144.0323 0.48
  146.0228 1 C3H5ClN5+ 146.0228 0.01
  150.0773 1 C6H8N5+ 150.0774 -0.88
  173.0589 1 C6H10ClN4+ 173.0589 0.11
  174.054 1 C5H9ClN5+ 174.0541 -0.57
  177.0886 1 C7H9N6+ 177.0883 1.46
  178.1087 1 C8H12N5+ 178.1087 -0.29
  186.0539 1 C6H9ClN5+ 186.0541 -0.8
  197.0585 1 C8H10ClN4+ 197.0589 -1.98
  214.0852 1 C8H13ClN5+ 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
