ACCESSION: MSBNK-Eawag-EA066714
RECORD_TITLE: Simeton; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-006t-0900000000-45c904b0ed54161c17b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.08
  68.0243 C2H2N3+ 1 68.0243 -0.49
  69.0083 C2HN2O+ 1 69.0083 -0.13
  71.0604 C3H7N2+ 1 71.0604 0.22
  82.04 C3H4N3+ 1 82.04 -0.04
  83.024 C3H3N2O+ 1 83.024 -0.11
  85.076 C4H9N2+ 1 85.076 0.18
  96.0556 C4H6N3+ 1 96.0556 0.27
  97.0396 C4H5N2O+ 1 97.0396 -0.09
  99.0915 C5H11N2+ 1 99.0917 -1.36
  100.0505 C3H6N3O+ 1 100.0505 -0.18
  110.0713 C5H8N3+ 1 110.0713 0.15
  114.0662 C4H8N3O+ 1 114.0662 0.54
  124.087 C6H10N3+ 1 124.0869 0.29
  127.098 C5H11N4+ 1 127.0978 1.24
  128.0819 C5H10N3O+ 1 128.0818 0.4
  141.1134 C6H13N4+ 1 141.1135 -0.37
  142.0724 C4H8N5O+ 1 142.0723 0.45
  142.0975 C6H12N3O+ 1 142.0975 0.01
  166.1087 C7H12N5+ 1 166.1087 0.11
  170.1037 C6H12N5O+ 1 170.1036 0.61
  198.135 C8H16N5O+ 1 198.1349 0.47
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0447 7754.1 2
  68.0243 8790.4 3
  69.0083 33046.1 12
  71.0604 33642.3 12
  82.04 17744.9 6
  83.024 18419.9 6
  85.076 90927.3 34
  96.0556 33457.5 12
  97.0396 82789.1 31
  99.0915 5047.9 1
  100.0505 33894 12
  110.0713 94320.8 35
  114.0662 1233827.3 467
  124.087 579255.7 219
  127.098 4810.7 1
  128.0819 628178.8 238
  141.1134 14959.7 5
  142.0724 16130.4 6
  142.0975 110531.7 41
  166.1087 35086.7 13
  170.1037 824191.1 312
  198.135 2634885.2 999
//