ACCESSION: MSBNK-Eawag-EA034706
RECORD_TITLE: Terbutylazine-2-hydroxy; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-0bti-7900000000-6d68c9b5d25ca64b5f40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.06
  68.0244 C2H2N3+ 1 68.0243 0.98
  69.0084 C2HN2O+ 1 69.0083 0.45
  71.0604 C3H7N2+ 1 71.0604 0.22
  85.0509 C2H5N4+ 1 85.0509 0.2
  86.0349 C2H4N3O+ 1 86.0349 0.14
  96.0557 C4H6N3+ 1 96.0556 0.9
  97.0397 C4H5N2O+ 1 97.0396 0.21
  113.0823 C4H9N4+ 1 113.0822 0.68
  114.0662 C4H8N3O+ 1 114.0662 -0.25
  128.0567 C3H6N5O+ 1 128.0567 -0.13
  138.0777 C5H8N5+ 1 138.0774 1.8
  139.0616 C5H7N4O+ 1 139.0614 0.88
  156.0879 C5H10N5O+ 1 156.088 -0.36
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0699 626976.3 22
  68.0244 299507.8 10
  69.0084 11720196.1 425
  71.0604 1236367.6 44
  85.0509 589509.6 21
  86.0349 16406985.6 595
  96.0557 362873.4 13
  97.0397 6203458 225
  113.0823 799670.1 29
  114.0662 16407443.8 595
  128.0567 1897953.6 68
  138.0777 366552.5 13
  139.0616 194336.8 7
  156.0879 27542737.7 999
//