ACCESSION: MSBNK-Eawag-EA066713
RECORD_TITLE: Simeton; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0gb9-9500000000-a2456deace8e90d71192
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.96
  58.0287 C2H4NO+ 1 58.0287 -1.21
  68.0243 C2H2N3+ 1 68.0243 0.1
  69.0083 C2HN2O+ 1 69.0083 0.01
  71.0604 C3H7N2+ 1 71.0604 -0.07
  75.0553 C2H7N2O+ 1 75.0553 -0.26
  82.04 C3H4N3+ 1 82.04 0.32
  83.024 C3H3N2O+ 1 83.024 -0.11
  85.076 C4H9N2+ 1 85.076 -0.06
  86.0349 C2H4N3O+ 1 86.0349 -0.44
  96.0556 C4H6N3+ 1 96.0556 0.17
  97.0396 C4H5N2O+ 1 97.0396 -0.3
  100.0506 C3H6N3O+ 1 100.0505 0.22
  113.0822 C4H9N4+ 1 113.0822 0.24
  114.0662 C4H8N3O+ 1 114.0662 -0.16
  124.0869 C6H10N3+ 1 124.0869 -0.27
  128.0818 C5H10N3O+ 1 128.0818 -0.22
  138.0774 C5H8N5+ 1 138.0774 0.21
  142.0723 C4H8N5O+ 1 142.0723 -0.47
  170.1036 C6H12N5O+ 1 170.1036 -0.16
  198.1347 C8H16N5O+ 1 198.1349 -1.29
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0447 242334.3 194
  58.0287 59312.1 47
  68.0243 1092247.7 877
  69.0083 346190.7 278
  71.0604 370334.5 297
  75.0553 32876.7 26
  82.04 19025.5 15
  83.024 47875.9 38
  85.076 72040.2 57
  86.0349 34096.5 27
  96.0556 476183.4 382
  97.0396 51706 41
  100.0506 1243824.1 999
  113.0822 8771.6 7
  114.0662 93508.1 75
  124.0869 181533.4 145
  128.0818 249413 200
  138.0774 7499.2 6
  142.0723 28688.9 23
  170.1036 45406.5 36
  198.1347 20002 16
//