ACCESSION: MSBNK-Eawag-EA066911
RECORD_TITLE: Secbumeton; LC-ESI-ITFT; MS2; CE: 60%; 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 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 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 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$SPLASH: splash10-00di-2910000000-07238189b5120eb1ae4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 0.1
  57.0699 C4H9+ 1 57.0699 -0.29
  58.0288 C2H4NO+ 1 58.0287 0.69
  68.0244 C2H2N3+ 1 68.0243 0.68
  69.0084 C2HN2O+ 1 69.0083 0.45
  71.0604 C3H7N2+ 1 71.0604 0.5
  75.0553 C2H7N2O+ 1 75.0553 0.68
  82.0399 C3H4N3+ 1 82.04 -1.38
  83.0241 C3H3N2O+ 1 83.024 0.85
  85.0761 C4H9N2+ 1 85.076 0.77
  86.0349 C2H4N3O+ 1 86.0349 0.72
  96.0557 C4H6N3+ 1 96.0556 0.38
  97.0397 C4H5N2O+ 1 97.0396 0.42
  99.0664 C3H7N4+ 1 99.0665 -0.83
  100.0506 C3H6N3O+ 1 100.0505 0.52
  113.0822 C4H9N4+ 1 113.0822 0.24
  114.0662 C4H8N3O+ 1 114.0662 0.28
  128.0819 C5H10N3O+ 1 128.0818 0.33
  138.0775 C5H8N5+ 1 138.0774 0.64
  142.0724 C4H8N5O+ 1 142.0723 0.52
  168.0881 C6H10N5O+ 1 168.088 0.91
  170.1038 C6H12N5O+ 1 170.1036 1.08
  196.1194 C8H14N5O+ 1 196.1193 0.63
  198.1356 C8H16N5O+ 1 198.1349 3.3
  226.1665 C10H20N5O+ 1 226.1662 1.03
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57.0447 504500.3 22
  57.0699 180076.3 7
  58.0288 76964.3 3
  68.0244 1189371.3 52
  69.0084 898575.2 39
  71.0604 439513.6 19
  75.0553 1310336.2 57
  82.0399 85722.8 3
  83.0241 189534.5 8
  85.0761 604303 26
  86.0349 735994.6 32
  96.0557 1329733.5 58
  97.0397 591364.5 25
  99.0664 51423.4 2
  100.0506 3087881.8 135
  113.0822 88398.9 3
  114.0662 2279898.8 100
  128.0819 1675667.4 73
  138.0775 321640.5 14
  142.0724 3070583.8 134
  168.0881 145821 6
  170.1038 22734084.8 999
  196.1194 57240.2 2
  198.1356 49864.1 2
  226.1665 4280771.7 188
//