ACCESSION: MSBNK-Eawag-EA066711
RECORD_TITLE: Simeton; LC-ESI-ITFT; MS2; CE: 60%; 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 667

CH$NAME: Simeton
CH$NAME: 2-N,4-N-diethyl-6-methoxy-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₅N₅O
CH$EXACT_MASS: 197.1271
CH$SMILES: c1(nc(nc(n1)OC)NCC)NCC
CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
CH$LINK: CAS 673-04-1
CH$LINK: CHEBI 30264
CH$LINK: PUBCHEM CID:12654
CH$LINK: INCHIKEY HKAMKLBXTLTVCN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12133
CH$LINK: COMPTOX DTXSID9042388

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 198.1352
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1349
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$SPLASH: splash10-006t-2900000000-71b5314361f6736ac5c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.96
  58.0286 C2H4NO+ 1 58.0287 -1.73
  68.0243 C2H2N3+ 1 68.0243 -0.05
  69.0083 C2HN2O+ 1 69.0083 0.01
  71.0604 C3H7N2+ 1 71.0604 0.08
  75.0554 C2H7N2O+ 1 75.0553 0.94
  82.0399 C3H4N3+ 1 82.04 -0.41
  83.0241 C3H3N2O+ 1 83.024 0.73
  85.076 C4H9N2+ 1 85.076 0.18
  86.0351 C2H4N3O+ 1 86.0349 2.35
  96.0556 C4H6N3+ 1 96.0556 0.27
  97.0396 C4H5N2O+ 1 97.0396 0.11
  99.0916 C5H11N2+ 1 99.0917 -0.55
  100.0506 C3H6N3O+ 1 100.0505 0.32
  103.0864 C4H11N2O+ 1 103.0866 -1.64
  110.0713 C5H8N3+ 1 110.0713 0.15
  114.0662 C4H8N3O+ 1 114.0662 0.28
  124.087 C6H10N3+ 1 124.0869 0.29
  128.0819 C5H10N3O+ 1 128.0818 0.33
  138.0774 C5H8N5+ 1 138.0774 -0.23
  141.1138 C6H13N4+ 1 141.1135 1.96
  142.0724 C4H8N5O+ 1 142.0723 0.59
  142.0975 C6H12N3O+ 1 142.0975 -0.27
  153.0771 C6H9N4O+ 1 153.0771 -0.18
  166.1087 C7H12N5+ 1 166.1087 -0.07
  170.1036 C6H12N5O+ 1 170.1036 0.02
  183.1117 C7H13N5O+ 1 183.1115 1.08
  196.1194 C8H14N5O+ 1 196.1193 0.78
  198.135 C8H16N5O+ 1 198.1349 0.27
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0447 129066.1 42
  58.0286 14108.9 4
  68.0243 350959.6 115
  69.0083 299925.4 98
  71.0604 323267 106
  75.0554 24520.3 8
  82.0399 22170.4 7
  83.0241 40299.3 13
  85.076 210734.4 69
  86.0351 15087.7 4
  96.0556 587789.1 193
  97.0396 144839 47
  99.0916 6980.7 2
  100.0506 671212.3 220
  103.0864 12848.2 4
  110.0713 38634 12
  114.0662 480460 158
  124.087 1300854.4 428
  128.0819 1574698.4 518
  138.0774 11363.5 3
  141.1138 13519.6 4
  142.0724 67584.6 22
  142.0975 33458.8 11
  153.0771 14806.5 4
  166.1087 149288.6 49
  170.1036 573045.5 188
  183.1117 9347.8 3
  196.1194 38387.1 12
  198.135 3035914.8 999
//