ACCESSION: MSBNK-Eawag-EA066712
RECORD_TITLE: Simeton; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-0g6s-6900000000-93cd9fab175657675e46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.96
  58.0287 C2H4NO+ 1 58.0287 -0.86
  68.0243 C2H2N3+ 1 68.0243 -0.05
  69.0083 C2HN2O+ 1 69.0083 0.16
  71.0604 C3H7N2+ 1 71.0604 0.08
  75.0552 C2H7N2O+ 1 75.0553 -0.66
  82.04 C3H4N3+ 1 82.04 -0.17
  83.024 C3H3N2O+ 1 83.024 -0.23
  85.076 C4H9N2+ 1 85.076 -0.17
  86.0349 C2H4N3O+ 1 86.0349 -0.44
  96.0556 C4H6N3+ 1 96.0556 0.27
  97.0396 C4H5N2O+ 1 97.0396 0.01
  100.0506 C3H6N3O+ 1 100.0505 0.32
  103.0865 C4H11N2O+ 1 103.0866 -0.77
  110.0712 C5H8N3+ 1 110.0713 -1.03
  113.0822 C4H9N4+ 1 113.0822 0.15
  114.0662 C4H8N3O+ 1 114.0662 0.1
  124.0869 C6H10N3+ 1 124.0869 0.05
  128.0819 C5H10N3O+ 1 128.0818 0.17
  138.0777 C5H8N5+ 1 138.0774 1.87
  142.0723 C4H8N5O+ 1 142.0723 -0.11
  142.0976 C6H12N3O+ 1 142.0975 1
  153.0769 C6H9N4O+ 1 153.0771 -1.09
  166.1089 C7H12N5+ 1 166.1087 0.89
  170.1036 C6H12N5O+ 1 170.1036 -0.16
  196.1193 C8H14N5O+ 1 196.1193 0.22
  198.135 C8H16N5O+ 1 198.1349 0.22
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0447 211125 158
  58.0287 47058.6 35
  68.0243 811041.5 608
  69.0083 417709 313
  71.0604 434742.9 326
  75.0552 45522.3 34
  82.04 21958.2 16
  83.024 46321.5 34
  85.076 155185.6 116
  86.0349 41299.4 30
  96.0556 730663.7 548
  97.0396 106052.7 79
  100.0506 1331729.2 999
  103.0865 10873.9 8
  110.0712 12003 9
  113.0822 15084.7 11
  114.0662 276047.3 207
  124.0869 723695.3 542
  128.0819 913675.4 685
  138.0777 11073.3 8
  142.0723 67691 50
  142.0976 16260.6 12
  153.0769 7112.7 5
  166.1089 43200 32
  170.1036 243281.9 182
  196.1193 12241.6 9
  198.135 389703.1 292
//