ACCESSION: MSBNK-Eawag-EA066705
RECORD_TITLE: Simeton; LC-ESI-ITFT; MS2; CE: 60%; 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 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 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 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$SPLASH: splash10-006t-2900000000-564596f148aacafa9a43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0446 C2H5N2+ 1 57.0447 -1.31
  58.0287 C2H4NO+ 1 58.0287 -0.52
  68.0243 C2H2N3+ 1 68.0243 -0.35
  69.0083 C2HN2O+ 1 69.0083 -0.42
  71.0604 C3H7N2+ 1 71.0604 -0.07
  75.0551 C2H7N2O+ 1 75.0553 -2.52
  82.0399 C3H4N3+ 1 82.04 -1.26
  83.024 C3H3N2O+ 1 83.024 0.49
  85.076 C4H9N2+ 1 85.076 -0.41
  86.0347 C2H4N3O+ 1 86.0349 -2.19
  96.0556 C4H6N3+ 1 96.0556 -0.04
  97.0396 C4H5N2O+ 1 97.0396 0.01
  100.0506 C3H6N3O+ 1 100.0505 0.22
  103.0868 C4H11N2O+ 1 103.0866 1.75
  110.0714 C5H8N3+ 1 110.0713 0.78
  114.0662 C4H8N3O+ 1 114.0662 0.01
  124.0869 C6H10N3+ 1 124.0869 -0.03
  128.0819 C5H10N3O+ 1 128.0818 0.25
  141.1139 C6H13N4+ 1 141.1135 3.38
  142.0725 C4H8N5O+ 1 142.0723 1.01
  142.0975 C6H12N3O+ 1 142.0975 0.08
  153.077 C6H9N4O+ 1 153.0771 -0.9
  166.1088 C7H12N5+ 1 166.1087 0.47
  170.1036 C6H12N5O+ 1 170.1036 -0.04
  196.1196 C8H14N5O+ 1 196.1193 1.8
  198.1349 C8H16N5O+ 1 198.1349 -0.08
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  57.0446 203348.2 47
  58.0287 24611 5
  68.0243 508281.7 118
  69.0083 444276.5 103
  71.0604 487825.8 114
  75.0551 20878.3 4
  82.0399 21543.6 5
  83.024 41185.8 9
  85.076 339044.6 79
  86.0347 23440.7 5
  96.0556 853596.8 199
  97.0396 184502.6 43
  100.0506 1004164 234
  103.0868 26785.4 6
  110.0714 42470.7 9
  114.0662 761570.5 178
  124.0869 1833095.8 428
  128.0819 2188897.3 512
  141.1139 14789.2 3
  142.0725 82691.1 19
  142.0975 44494.8 10
  153.077 32177 7
  166.1088 195044.7 45
  170.1036 890949.5 208
  196.1196 38043.6 8
  198.1349 4268817.9 999
//