ACCESSION: MSBNK-Eawag-EA066906
RECORD_TITLE: Secbumeton; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-0g6r-6900000000-d0e3ee8aef342c1cbded
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 0.27
  57.0697 C4H9+ 1 57.0699 -2.4
  58.0287 C2H4NO+ 1 58.0287 -1.21
  68.0244 C2H2N3+ 1 68.0243 0.98
  69.0084 C2HN2O+ 1 69.0083 1.17
  71.0605 C3H7N2+ 1 71.0604 2.05
  75.0554 C2H7N2O+ 1 75.0553 0.94
  82.0399 C3H4N3+ 1 82.04 -0.41
  83.0244 C3H3N2O+ 1 83.024 4.83
  85.0761 C4H9N2+ 1 85.076 1
  86.0349 C2H4N3O+ 1 86.0349 0.02
  96.0557 C4H6N3+ 1 96.0556 1
  97.0397 C4H5N2O+ 1 97.0396 0.73
  99.0664 C3H7N4+ 1 99.0665 -1.44
  100.0506 C3H6N3O+ 1 100.0505 0.52
  114.0663 C4H8N3O+ 1 114.0662 0.8
  128.0819 C5H10N3O+ 1 128.0818 0.72
  138.0779 C5H8N5+ 1 138.0774 3.46
  142.0724 C4H8N5O+ 1 142.0723 0.52
  170.1038 C6H12N5O+ 1 170.1036 0.96
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0447 1536962.3 163
  57.0697 138160.3 14
  58.0287 200590.3 21
  68.0244 2154589.5 229
  69.0084 2795084.6 297
  71.0605 978629.9 104
  75.0554 2812856.4 299
  82.0399 208881.8 22
  83.0244 204368 21
  85.0761 1041996.5 110
  86.0349 1708938.6 182
  96.0557 1840861.7 196
  97.0397 875205.9 93
  99.0664 192527.5 20
  100.0506 5809150.5 618
  114.0663 2589508.6 275
  128.0819 2195795.9 233
  138.0779 416499.6 44
  142.0724 3362988.2 358
  170.1038 9380073.1 999
//