ACCESSION: MSBNK-Eawag-EA066707
RECORD_TITLE: Simeton; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0gb9-9500000000-40482267c5ffe45a26db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.96
  58.0287 C2H4NO+ 1 58.0287 -1.38
  68.0243 C2H2N3+ 1 68.0243 -0.05
  69.0083 C2HN2O+ 1 69.0083 -0.42
  71.0604 C3H7N2+ 1 71.0604 0.08
  75.0553 C2H7N2O+ 1 75.0553 -0.12
  82.0401 C3H4N3+ 1 82.04 1.42
  83.0241 C3H3N2O+ 1 83.024 0.85
  85.076 C4H9N2+ 1 85.076 -0.76
  86.0349 C2H4N3O+ 1 86.0349 0.02
  96.0556 C4H6N3+ 1 96.0556 -0.25
  97.0396 C4H5N2O+ 1 97.0396 0.11
  100.0506 C3H6N3O+ 1 100.0505 0.32
  114.0662 C4H8N3O+ 1 114.0662 -0.25
  124.0869 C6H10N3+ 1 124.0869 -0.43
  128.0818 C5H10N3O+ 1 128.0818 -0.14
  138.0771 C5H8N5+ 1 138.0774 -2.11
  142.0721 C4H8N5O+ 1 142.0723 -1.38
  170.1039 C6H12N5O+ 1 170.1036 1.55
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0447 385455 196
  58.0287 141218.9 72
  68.0243 1726041.5 880
  69.0083 589069.2 300
  71.0604 580065.8 296
  75.0553 60706.1 30
  82.0401 37524.3 19
  83.0241 62482.9 31
  85.076 155287.6 79
  86.0349 63817.6 32
  96.0556 734186.7 374
  97.0396 75606.5 38
  100.0506 1957446.5 999
  114.0662 144605.8 73
  124.0869 341625.7 174
  128.0818 463353.8 236
  138.0771 17159 8
  142.0721 53961.5 27
  170.1039 81516.5 41
//