ACCESSION: MSBNK-Eawag-EA034707
RECORD_TITLE: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-02ti-9400000000-8e563cc0a7323eedd0bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.12
  68.0243 C2H2N3+ 1 68.0243 0.1
  69.0084 C2HN2O+ 1 69.0083 0.45
  71.0604 C3H7N2+ 1 71.0604 0.5
  85.051 C2H5N4+ 1 85.0509 1.03
  86.0349 C2H4N3O+ 1 86.0349 0.14
  96.0555 C4H6N3+ 1 96.0556 -0.97
  97.0397 C4H5N2O+ 1 97.0396 0.21
  110.0457 C3H4N5+ 1 110.0461 -3.92
  111.03 C3H3N4O+ 1 111.0301 -1.24
  113.0821 C4H9N4+ 1 113.0822 -1
  114.0662 C4H8N3O+ 1 114.0662 -0.16
  128.0567 C3H6N5O+ 1 128.0567 0.34
  138.0772 C5H8N5+ 1 138.0774 -1.75
  139.0616 C5H7N4O+ 1 139.0614 1.53
  156.088 C5H10N5O+ 1 156.088 -0.17
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0699 611479.5 35
  68.0243 537369.5 31
  69.0084 16987593.7 999
  71.0604 1241783.4 73
  85.051 705170.5 41
  86.0349 13806587.6 811
  96.0555 378415.5 22
  97.0397 5341297 314
  110.0457 48362.7 2
  111.03 79499.5 4
  113.0821 580637.7 34
  114.0662 11199361 658
  128.0567 1434907.1 84
  138.0772 156326.9 9
  139.0616 92215.8 5
  156.088 5634651.8 331
//