ACCESSION: MSBNK-Eawag-EA034607
RECORD_TITLE: Terbumeton; 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 346

CH$NAME: Terbumeton
CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diamine
CH$NAME: 1,3,5-Triazine-2,4-diamine, N-(1,1-dimethylethyl)-N'-ethyl-6-methoxy-
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉N₅O
CH$EXACT_MASS: 225.1584
CH$SMILES: c1(nc(nc(n1)OC)NCC)NC(C)(C)C
CH$IUPAC: InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 33693-04-8
CH$LINK: PUBCHEM CID:36584
CH$LINK: INCHIKEY BCQMBFHBDZVHKU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33617
CH$LINK: COMPTOX DTXSID1042445

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$FOCUSED_ION: BASE_PEAK 226.1662
MS$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$SPLASH: splash10-0gdi-9600000000-a1174fcdfb477f8ae52a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.43
  57.0698 C4H9+ 1 57.0699 -1.87
  58.0288 C2H4NO+ 1 58.0287 0.86
  68.0243 C2H2N3+ 1 68.0243 0.39
  69.0084 C2HN2O+ 1 69.0083 0.45
  71.0605 C3H7N2+ 1 71.0604 1.06
  75.0553 C2H7N2O+ 1 75.0553 0.68
  82.04 C3H4N3+ 1 82.04 0.69
  83.0241 C3H3N2O+ 1 83.024 0.97
  85.0509 C2H5N4+ 1 85.0509 0.79
  85.0761 C4H9N2+ 1 85.076 0.53
  86.0349 C2H4N3O+ 1 86.0349 0.49
  96.0556 C4H6N3+ 1 96.0556 0.27
  97.0397 C4H5N2O+ 1 97.0396 0.63
  99.0665 C3H7N4+ 1 99.0665 0.07
  100.0506 C3H6N3O+ 1 100.0505 0.92
  110.046 C3H4N5+ 1 110.0461 -1.56
  114.0663 C4H8N3O+ 1 114.0662 0.89
  125.046 C4H5N4O+ 1 125.0458 1.7
  128.0819 C5H10N3O+ 1 128.0818 0.72
  138.0775 C5H8N5+ 1 138.0774 0.42
  142.0724 C4H8N5O+ 1 142.0723 0.45
  153.0765 C6H9N4O+ 1 153.0771 -3.71
  168.0881 C6H10N5O+ 1 168.088 0.5
  170.1037 C6H12N5O+ 1 170.1036 0.43
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57.0447 992872.2 366
  57.0698 59654.1 21
  58.0288 191623.4 70
  68.0243 1433932.1 528
  69.0084 2065217.9 761
  71.0605 591610.1 218
  75.0553 1507885.4 555
  82.04 150516.1 55
  83.0241 211137.9 77
  85.0509 76340.9 28
  85.0761 422275.9 155
  86.0349 904103.7 333
  96.0556 719474 265
  97.0397 459981.8 169
  99.0665 109279.8 40
  100.0506 2709396.3 999
  110.046 91411.7 33
  114.0663 810602.6 298
  125.046 42245 15
  128.0819 799891 294
  138.0775 141042 52
  142.0724 1186275 437
  153.0765 29301.1 10
  168.0881 39755.1 14
  170.1037 1348482.7 497
//