ACCESSION: MSBNK-Eawag-EA066905
RECORD_TITLE: Secbumeton; LC-ESI-ITFT; MS2; CE: 60%; 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 669

CH$NAME: Secbumeton
CH$NAME: 2-N-butan-2-yl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉N₅O
CH$EXACT_MASS: 225.1590
CH$SMILES: c1(nc(nc(n1)OC)NCC)NC(CC)C
CH$IUPAC: InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)
CH$LINK: CAS 26259-45-0
CH$LINK: KEGG C19106
CH$LINK: PUBCHEM CID:33443
CH$LINK: INCHIKEY ZJMZZNVGNSWOOM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30881
CH$LINK: COMPTOX DTXSID8037594

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 226.1668
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1662
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$SPLASH: splash10-00di-2910000000-6e2a3fb1b77776bb0519
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0448 C2H5N2+ 1 57.0447 0.97
  68.0244 C2H2N3+ 1 68.0243 0.83
  69.0083 C2HN2O+ 1 69.0083 -0.57
  71.0603 C3H7N2+ 1 71.0604 -1.33
  75.0553 C2H7N2O+ 1 75.0553 0.54
  85.0761 C4H9N2+ 1 85.076 1.24
  86.0349 C2H4N3O+ 1 86.0349 0.49
  96.0557 C4H6N3+ 1 96.0556 0.38
  97.0394 C4H5N2O+ 1 97.0396 -2.26
  100.0506 C3H6N3O+ 1 100.0505 0.42
  114.0662 C4H8N3O+ 1 114.0662 0.45
  128.0819 C5H10N3O+ 1 128.0818 0.25
  138.0776 C5H8N5+ 1 138.0774 0.93
  142.0724 C4H8N5O+ 1 142.0723 0.24
  170.1037 C6H12N5O+ 1 170.1036 0.55
  226.1665 C10H20N5O+ 1 226.1662 1.08
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0448 723685.3 25
  68.0244 1565615 55
  69.0083 1118348.7 39
  71.0603 497498.9 17
  75.0553 1646052.5 58
  85.0761 796869.8 28
  86.0349 1035154.9 36
  96.0557 1720370.9 60
  97.0394 553262.1 19
  100.0506 3737593.2 132
  114.0662 2455748.9 87
  128.0819 2246289.1 79
  138.0776 361031 12
  142.0724 3256419.1 115
  170.1037 28179183.5 999
  226.1665 5427538.4 192
//