ACCESSION: MSBNK-Eawag-EA066904
RECORD_TITLE: Secbumeton; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00b9-0980000000-f1af32a938b841ec21fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0446 C2H5N2+ 1 57.0447 -2.18
  68.0243 C2H2N3+ 1 68.0243 0.39
  69.0083 C2HN2O+ 1 69.0083 -0.86
  75.0554 C2H7N2O+ 1 75.0553 0.94
  85.0759 C4H9N2+ 1 85.076 -1.35
  86.0351 C2H4N3O+ 1 86.0349 2.81
  96.0556 C4H6N3+ 1 96.0556 0.07
  97.0396 C4H5N2O+ 1 97.0396 -0.82
  100.0505 C3H6N3O+ 1 100.0505 0.02
  114.0663 C4H8N3O+ 1 114.0662 0.72
  128.082 C5H10N3O+ 1 128.0818 1.42
  142.0724 C4H8N5O+ 1 142.0723 0.1
  152.1181 C8H14N3+ 1 152.1182 -0.68
  170.1038 C6H12N5O+ 1 170.1036 0.79
  198.1352 C8H16N5O+ 1 198.1349 1.38
  226.1662 C10H20N5O+ 1 226.1662 0.06
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0446 86814.8 3
  68.0243 384066.7 15
  69.0083 81299.4 3
  75.0554 230329.1 9
  85.0759 116731 4
  86.0351 75044.8 2
  96.0556 707592 28
  97.0396 75045.3 2
  100.0505 830510.9 33
  114.0663 639973.5 25
  128.082 368447.8 14
  142.0724 841316 33
  152.1181 63263.6 2
  170.1038 24701350.2 985
  198.1352 75082.9 2
  226.1662 25038520.5 999
//