ACCESSION: MSBNK-Eawag-EA066912
RECORD_TITLE: Secbumeton; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0g6r-6900000000-5448e8cb71adf41bc6cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.61
  57.0699 C4H9+ 1 57.0699 0.93
  58.0287 C2H4NO+ 1 58.0287 -0.69
  68.0243 C2H2N3+ 1 68.0243 0.24
  69.0083 C2HN2O+ 1 69.0083 -0.13
  71.0603 C3H7N2+ 1 71.0604 -0.63
  75.0553 C2H7N2O+ 1 75.0553 0.28
  83.0241 C3H3N2O+ 1 83.024 1.09
  85.076 C4H9N2+ 1 85.076 0.3
  86.0349 C2H4N3O+ 1 86.0349 -0.21
  96.0556 C4H6N3+ 1 96.0556 -0.25
  97.0396 C4H5N2O+ 1 97.0396 -0.09
  99.0664 C3H7N4+ 1 99.0665 -1.04
  100.0505 C3H6N3O+ 1 100.0505 -0.18
  113.082 C4H9N4+ 1 113.0822 -1.7
  114.0662 C4H8N3O+ 1 114.0662 -0.16
  128.0818 C5H10N3O+ 1 128.0818 -0.38
  138.0775 C5H8N5+ 1 138.0774 0.64
  142.0723 C4H8N5O+ 1 142.0723 -0.54
  168.0886 C6H10N5O+ 1 168.088 3.77
  170.1034 C6H12N5O+ 1 170.1036 -1.33
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0447 1474611.9 184
  57.0699 147886.5 18
  58.0287 161623.3 20
  68.0243 1895208.8 237
  69.0083 2752278.2 344
  71.0603 804782.8 100
  75.0553 2382958.3 298
  83.0241 360472 45
  85.076 988487.6 123
  86.0349 1602545.4 200
  96.0556 1774597.4 222
  97.0396 1053450.8 131
  99.0664 135952.2 17
  100.0505 5579849.9 698
  113.082 85411.3 10
  114.0662 2189990.6 273
  128.0818 2218672.1 277
  138.0775 403260.9 50
  142.0723 3617590.9 452
  168.0886 170836.6 21
  170.1034 7984825.2 999
//