ACCESSION: MSBNK-Eawag-EA034611
RECORD_TITLE: Terbumeton; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-00di-1900000000-a7bc2fecbc1a3873074d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0447 C2H5N2+ 1 57.0447 -0.26
  57.0699 C4H9+ 1 57.0699 0.76
  68.0244 C2H2N3+ 1 68.0243 0.83
  69.0084 C2HN2O+ 1 69.0083 0.74
  71.0604 C3H7N2+ 1 71.0604 0.64
  75.0554 C2H7N2O+ 1 75.0553 0.94
  82.04 C3H4N3+ 1 82.04 0.93
  83.0241 C3H3N2O+ 1 83.024 0.97
  85.0761 C4H9N2+ 1 85.076 0.88
  86.035 C2H4N3O+ 1 86.0349 0.95
  96.0557 C4H6N3+ 1 96.0556 0.69
  97.0397 C4H5N2O+ 1 97.0396 0.83
  99.0664 C3H7N4+ 1 99.0665 -0.94
  100.0506 C3H6N3O+ 1 100.0505 0.92
  110.0714 C5H8N3+ 1 110.0713 1.33
  113.0823 C4H9N4+ 1 113.0822 0.77
  114.0663 C4H8N3O+ 1 114.0662 1.15
  127.0977 C5H11N4+ 1 127.0978 -1.12
  128.082 C5H10N3O+ 1 128.0818 0.87
  138.0775 C5H8N5+ 1 138.0774 0.64
  142.0725 C4H8N5O+ 1 142.0723 0.8
  153.0776 C6H9N4O+ 1 153.0771 3.55
  168.0882 C6H10N5O+ 1 168.088 1.27
  170.1038 C6H12N5O+ 1 170.1036 1.2
  226.1664 C10H20N5O+ 1 226.1662 0.72
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57.0447 192253.9 14
  57.0699 32912 2
  68.0244 155981.8 11
  69.0084 500878.6 36
  71.0604 173515.4 12
  75.0554 572560.3 42
  82.04 26339.5 1
  83.0241 69452.7 5
  85.0761 236579 17
  86.035 316796.4 23
  96.0557 192922.9 14
  97.0397 246652.8 18
  99.0664 27590.7 2
  100.0506 529712.1 39
  110.0714 28301.8 2
  113.0823 29932.5 2
  114.0663 956801.5 70
  127.0977 36850.3 2
  128.082 550207.6 40
  138.0775 129963.3 9
  142.0725 1309821.4 96
  153.0776 22028.1 1
  168.0882 46622.8 3
  170.1038 13541758.3 999
  226.1664 254914.3 18
//