ACCESSION: MSBNK-Eawag-EA066706
RECORD_TITLE: Simeton; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0g6s-6900000000-111978d08955916d5f8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.43
  58.0287 C2H4NO+ 1 58.0287 0
  68.0243 C2H2N3+ 1 68.0243 0.39
  69.0084 C2HN2O+ 1 69.0083 0.45
  71.0604 C3H7N2+ 1 71.0604 0.64
  75.0554 C2H7N2O+ 1 75.0553 1.21
  82.0398 C3H4N3+ 1 82.04 -2.48
  83.024 C3H3N2O+ 1 83.024 0.61
  85.0761 C4H9N2+ 1 85.076 0.41
  86.0348 C2H4N3O+ 1 86.0349 -0.56
  96.0557 C4H6N3+ 1 96.0556 0.48
  97.0397 C4H5N2O+ 1 97.0396 0.52
  100.0506 C3H6N3O+ 1 100.0505 0.92
  110.071 C5H8N3+ 1 110.0713 -2.49
  113.0819 C4H9N4+ 1 113.0822 -2.15
  114.0663 C4H8N3O+ 1 114.0662 0.72
  124.087 C6H10N3+ 1 124.0869 0.45
  128.0819 C5H10N3O+ 1 128.0818 0.79
  138.0779 C5H8N5+ 1 138.0774 3.25
  142.0723 C4H8N5O+ 1 142.0723 -0.04
  153.0778 C6H9N4O+ 1 153.0771 4.46
  166.1088 C7H12N5+ 1 166.1087 0.35
  170.1037 C6H12N5O+ 1 170.1036 0.67
  198.1348 C8H16N5O+ 1 198.1349 -0.69
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  57.0447 329659.2 162
  58.0287 62643.3 30
  68.0243 1279152.2 631
  69.0084 614478.1 303
  71.0604 653306.5 322
  75.0554 39161.1 19
  82.0398 50084.1 24
  83.024 75459.1 37
  85.0761 251046.6 123
  86.0348 67455.9 33
  96.0557 1088643.5 537
  97.0397 167185.4 82
  100.0506 2023177.6 999
  110.071 32266.8 15
  113.0819 19787.8 9
  114.0663 448428.2 221
  124.087 1041843 514
  128.0819 1392041.1 687
  138.0779 26781.8 13
  142.0723 100773.4 49
  153.0778 17309.9 8
  166.1088 86507.3 42
  170.1037 355210.7 175
  198.1348 540143.1 266
//