ACCESSION: MSBNK-Eawag-EA066710
RECORD_TITLE: Simeton; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-f2912e0dc1a1b7e8f211
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0446 C2H5N2+ 1 57.0447 -1.48
  68.0243 C2H2N3+ 1 68.0243 -0.2
  69.0083 C2HN2O+ 1 69.0083 -0.13
  71.0603 C3H7N2+ 1 71.0604 -0.35
  82.0397 C3H4N3+ 1 82.04 -2.85
  83.024 C3H3N2O+ 1 83.024 0.61
  85.076 C4H9N2+ 1 85.076 0.18
  96.0557 C4H6N3+ 1 96.0556 0.38
  97.0397 C4H5N2O+ 1 97.0396 0.21
  100.0506 C3H6N3O+ 1 100.0505 0.32
  103.0868 C4H11N2O+ 1 103.0866 2.53
  110.0713 C5H8N3+ 1 110.0713 -0.22
  114.0662 C4H8N3O+ 1 114.0662 0.45
  124.087 C6H10N3+ 1 124.0869 0.37
  128.0819 C5H10N3O+ 1 128.0818 0.4
  142.0725 C4H8N5O+ 1 142.0723 1.22
  142.0974 C6H12N3O+ 1 142.0975 -0.9
  166.1087 C7H12N5+ 1 166.1087 0.17
  170.1037 C6H12N5O+ 1 170.1036 0.26
  183.1123 C7H13N5O+ 1 183.1115 4.85
  196.1201 C8H14N5O+ 1 196.1193 4.1
  198.135 C8H16N5O+ 1 198.1349 0.37
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0446 42363 4
  68.0243 71204.2 8
  69.0083 111022.2 12
  71.0603 108369.9 12
  82.0397 10310.6 1
  83.024 15020 1
  85.076 102893.1 11
  96.0557 212418.6 24
  97.0397 64062.6 7
  100.0506 120050.1 13
  103.0868 10683.6 1
  110.0713 27112.1 3
  114.0662 333519.1 38
  124.087 765291.2 88
  128.0819 788656.2 91
  142.0725 9220.3 1
  142.0974 18222.6 2
  166.1087 87218.3 10
  170.1037 462213.5 53
  183.1123 10693.1 1
  196.1201 14125.7 1
  198.135 8630154.4 999
//