ACCESSION: MSBNK-Eawag-EA067213
RECORD_TITLE: Terbutylazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE: 90%; 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 672

CH$NAME: Terbutylazine-desethyl-2-hydroxy
CH$NAME: 1,3,5-Triazin-2(1H)-one, 4-amino-6-((1,1-dimethylethyl)amino)-
CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₃N₅O
CH$EXACT_MASS: 183.1120
CH$SMILES: Nc1nc(NC(C)(C)C)nc(O)n1
CH$IUPAC: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)
CH$LINK: CAS 66753-06-8
CH$LINK: INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4957628
CH$LINK: COMPTOX DTXSID60216887
CH$LINK: PUBCHEM CID:135612794

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 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 2.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 184.1188
MS$FOCUSED_ION: PRECURSOR_M/Z 184.1193
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$SPLASH: splash10-002r-9400000000-cda58889a0a5c89ee0b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.69
  60.0555 CH6N3+ 1 60.0556 -1.89
  68.0242 C2H2N3+ 1 68.0243 -1.23
  69.0082 C2HN2O+ 1 69.0083 -1.58
  85.0507 C2H5N4+ 1 85.0509 -1.44
  86.0348 C2H4N3O+ 1 86.0349 -1.61
  110.046 C3H4N5+ 1 110.0461 -1.29
  111.0301 C3H3N4O+ 1 111.0301 -0.78
  128.0565 C3H6N5O+ 1 128.0567 -1.77
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0698 565623.5 25
  60.0555 184915 8
  68.0242 388094.4 17
  69.0082 1123923.4 51
  85.0507 1826986.6 83
  86.0348 21746320.5 999
  110.046 322311.2 14
  111.0301 123166.5 5
  128.0565 11911072.7 547
//