ACCESSION: MSBNK-Eawag-EA066907
RECORD_TITLE: Secbumeton; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0gdi-9600000000-46a06b443da73ebb1b5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.43
  58.0287 C2H4NO+ 1 58.0287 -1.04
  68.0243 C2H2N3+ 1 68.0243 0.39
  69.0084 C2HN2O+ 1 69.0083 0.3
  71.0604 C3H7N2+ 1 71.0604 0.64
  75.0553 C2H7N2O+ 1 75.0553 0.28
  82.0399 C3H4N3+ 1 82.04 -0.77
  83.024 C3H3N2O+ 1 83.024 0.25
  85.0761 C4H9N2+ 1 85.076 1.47
  86.0349 C2H4N3O+ 1 86.0349 -0.44
  96.0556 C4H6N3+ 1 96.0556 -0.14
  97.0396 C4H5N2O+ 1 97.0396 0.11
  99.0661 C3H7N4+ 1 99.0665 -4.27
  100.0505 C3H6N3O+ 1 100.0505 0.02
  114.0662 C4H8N3O+ 1 114.0662 0.01
  128.0819 C5H10N3O+ 1 128.0818 0.25
  138.0781 C5H8N5+ 1 138.0774 4.62
  142.0723 C4H8N5O+ 1 142.0723 -0.26
  168.088 C6H10N5O+ 1 168.088 0.2
  170.1037 C6H12N5O+ 1 170.1036 0.26
  196.1198 C8H14N5O+ 1 196.1193 2.67
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0447 1725477.5 306
  58.0287 421662.1 74
  68.0243 3117674.3 553
  69.0084 3094471.8 548
  71.0604 827000.4 146
  75.0553 2365793.4 419
  82.0399 270656.6 48
  83.024 369648.8 65
  85.0761 656280.1 116
  86.0349 1672512.2 296
  96.0556 1394558.1 247
  97.0396 512076.5 90
  99.0661 322141.7 57
  100.0505 5631642.7 999
  114.0662 1205085.2 213
  128.0819 1222829.1 216
  138.0781 200422.9 35
  142.0723 1594542.5 282
  168.088 109155.9 19
  170.1037 1717476.4 304
  196.1198 156371.8 27
//