ACCESSION: MSBNK-Eawag-EA034711
RECORD_TITLE: Terbutylazine-2-hydroxy; 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 347

CH$NAME: Terbutylazine-2-hydroxy
CH$NAME: 4-(Ethylamino)-6-[(2-methyl-2-propanyl)amino]-1,3,5-triazin-2(5H)-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇N₅O
CH$EXACT_MASS: 211.1433
CH$SMILES: CCNC1=NC(O)=NC(NC(C)(C)C)=N1
CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
CH$LINK: CAS 66753-07-9
CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4324299
CH$LINK: COMPTOX DTXSID20216888
CH$LINK: PUBCHEM CID:135495928

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

MS$FOCUSED_ION: BASE_PEAK 212.1507
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506
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$SPLASH: splash10-0a4i-1900000000-1fd38ee352d61a94f35b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.82
  69.0083 C2HN2O+ 1 69.0083 -0.13
  71.0604 C3H7N2+ 1 71.0604 0.08
  85.0509 C2H5N4+ 1 85.0509 0.09
  86.0349 C2H4N3O+ 1 86.0349 -0.21
  96.0557 C4H6N3+ 1 96.0556 0.9
  97.0396 C4H5N2O+ 1 97.0396 0.01
  113.0821 C4H9N4+ 1 113.0822 -0.29
  114.0661 C4H8N3O+ 1 114.0662 -0.34
  128.0567 C3H6N5O+ 1 128.0567 -0.05
  138.0775 C5H8N5+ 1 138.0774 0.64
  139.0614 C5H7N4O+ 1 139.0614 -0.27
  156.0879 C5H10N5O+ 1 156.088 -0.3
  212.1509 C9H18N5O+ 1 212.1506 1.62
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0698 278186.1 6
  69.0083 1838271 42
  71.0604 297240.8 6
  85.0509 130818.7 3
  86.0349 6237965 143
  96.0557 60618.3 1
  97.0396 1445987.2 33
  113.0821 260800.8 6
  114.0661 6320821.5 145
  128.0567 756495 17
  138.0775 108649.3 2
  139.0614 86604.8 1
  156.0879 43325832 999
  212.1509 166814.3 3
//