ACCESSION: MSBNK-Eawag-EA034713
RECORD_TITLE: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-02ti-9400000000-10070550a24048a0e879
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.99
  68.0243 C2H2N3+ 1 68.0243 -0.49
  69.0083 C2HN2O+ 1 69.0083 -0.28
  71.0603 C3H7N2+ 1 71.0604 -0.35
  85.0508 C2H5N4+ 1 85.0509 -0.27
  86.0349 C2H4N3O+ 1 86.0349 -0.33
  96.0556 C4H6N3+ 1 96.0556 0.07
  97.0396 C4H5N2O+ 1 97.0396 -0.3
  110.046 C3H4N5+ 1 110.0461 -1.2
  111.0301 C3H3N4O+ 1 111.0301 -0.42
  113.0821 C4H9N4+ 1 113.0822 -0.82
  114.0661 C4H8N3O+ 1 114.0662 -0.51
  128.0566 C3H6N5O+ 1 128.0567 -0.75
  138.0772 C5H8N5+ 1 138.0774 -1.32
  139.0612 C5H7N4O+ 1 139.0614 -1.63
  156.0879 C5H10N5O+ 1 156.088 -0.55
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0698 240358.1 30
  68.0243 281164.1 35
  69.0083 7802388.2 999
  71.0603 535825.8 68
  85.0508 331795.1 42
  86.0349 5735637.1 734
  96.0556 126403.3 16
  97.0396 2272647.9 290
  110.046 22603 2
  111.0301 34161.1 4
  113.0821 211732 27
  114.0661 5048361.1 646
  128.0566 505155.8 64
  138.0772 78531.4 10
  139.0612 78125.6 10
  156.0879 2510131.3 321
//