ACCESSION: MSBNK-Eawag-EA066913
RECORD_TITLE: Secbumeton; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0gdi-9600000000-aa84e1c56743b66f35ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.61
  57.0698 C4H9+ 1 57.0699 -1.34
  58.0287 C2H4NO+ 1 58.0287 -0.18
  68.0243 C2H2N3+ 1 68.0243 0.1
  69.0084 C2HN2O+ 1 69.0083 0.3
  71.0604 C3H7N2+ 1 71.0604 0.08
  75.0553 C2H7N2O+ 1 75.0553 0.28
  82.04 C3H4N3+ 1 82.04 0.44
  83.024 C3H3N2O+ 1 83.024 0.25
  85.076 C4H9N2+ 1 85.076 0.18
  86.0349 C2H4N3O+ 1 86.0349 0.14
  96.0556 C4H6N3+ 1 96.0556 -0.14
  97.0396 C4H5N2O+ 1 97.0396 -0.3
  99.0665 C3H7N4+ 1 99.0665 -0.13
  100.0505 C3H6N3O+ 1 100.0505 0.02
  114.0662 C4H8N3O+ 1 114.0662 -0.07
  128.0819 C5H10N3O+ 1 128.0818 0.09
  138.0773 C5H8N5+ 1 138.0774 -0.74
  142.0724 C4H8N5O+ 1 142.0723 0.1
  168.0879 C6H10N5O+ 1 168.088 -0.51
  170.1037 C6H12N5O+ 1 170.1036 0.2
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0447 1514006.2 308
  57.0698 115056 23
  58.0287 257860.2 52
  68.0243 3099372.5 632
  69.0084 2595991.1 529
  71.0604 877806.2 179
  75.0553 2007610.2 409
  82.04 148336.2 30
  83.024 409674.9 83
  85.076 589498.3 120
  86.0349 1478212.2 301
  96.0556 1156647.2 235
  97.0396 334499.5 68
  99.0665 130982.4 26
  100.0505 4898809.8 999
  114.0662 870284.3 177
  128.0819 1055899.9 215
  138.0773 220634.9 44
  142.0724 1426539.9 290
  168.0879 88327.9 18
  170.1037 1546442.2 315
//