ACCESSION: MSBNK-Eawag-EA034606
RECORD_TITLE: Terbumeton; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00di-5900000000-3132afff254f337f9501
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.61
  57.0699 C4H9+ 1 57.0699 0.23
  58.0286 C2H4NO+ 1 58.0287 -1.73
  68.0243 C2H2N3+ 1 68.0243 0.39
  69.0083 C2HN2O+ 1 69.0083 0.16
  71.0604 C3H7N2+ 1 71.0604 0.5
  75.0553 C2H7N2O+ 1 75.0553 0.54
  82.0401 C3H4N3+ 1 82.04 1.05
  83.0241 C3H3N2O+ 1 83.024 1.46
  85.0511 C2H5N4+ 1 85.0509 2.32
  85.0761 C4H9N2+ 1 85.076 0.65
  86.0349 C2H4N3O+ 1 86.0349 0.37
  96.0556 C4H6N3+ 1 96.0556 0.27
  97.0397 C4H5N2O+ 1 97.0396 0.42
  99.0667 C3H7N4+ 1 99.0665 1.69
  100.0506 C3H6N3O+ 1 100.0505 0.42
  110.0715 C5H8N3+ 1 110.0713 2.06
  113.0822 C4H9N4+ 1 113.0822 0.24
  114.0662 C4H8N3O+ 1 114.0662 0.45
  127.0979 C5H11N4+ 1 127.0978 0.37
  128.0819 C5H10N3O+ 1 128.0818 0.48
  138.0776 C5H8N5+ 1 138.0774 1.22
  142.0724 C4H8N5O+ 1 142.0723 0.1
  168.0881 C6H10N5O+ 1 168.088 0.74
  170.1035 C6H12N5O+ 1 170.1036 -0.68
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57.0447 743727.7 104
  57.0699 73491.5 10
  58.0286 83133.7 11
  68.0243 827125.9 116
  69.0083 1888030.1 265
  71.0604 544458.8 76
  75.0553 1633043 229
  82.0401 129179.5 18
  83.0241 215347.7 30
  85.0511 38660.3 5
  85.0761 564348.9 79
  86.0349 962845.8 135
  96.0556 827500.1 116
  97.0397 634385.8 89
  99.0667 148300 20
  100.0506 2168815.3 304
  110.0715 46124 6
  113.0822 66364.2 9
  114.0662 1752157.7 246
  127.0979 52360.8 7
  128.0819 1480860.6 208
  138.0776 279286 39
  142.0724 2363833.7 332
  168.0881 74011.9 10
  170.1035 7108653.6 999
//