ACCESSION: MSBNK-Eawag-EA034712
RECORD_TITLE: Terbutylazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0bti-7900000000-5fab89d9dafa3df0c305
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.29
  68.0243 C2H2N3+ 1 68.0243 -0.79
  69.0083 C2HN2O+ 1 69.0083 0.16
  71.0604 C3H7N2+ 1 71.0604 -0.21
  85.0509 C2H5N4+ 1 85.0509 0.32
  86.0349 C2H4N3O+ 1 86.0349 0.14
  96.0557 C4H6N3+ 1 96.0556 0.48
  97.0396 C4H5N2O+ 1 97.0396 0.01
  110.0458 C3H4N5+ 1 110.0461 -3.19
  111.03 C3H3N4O+ 1 111.0301 -1.24
  113.0822 C4H9N4+ 1 113.0822 0.24
  114.0662 C4H8N3O+ 1 114.0662 -0.16
  128.0567 C3H6N5O+ 1 128.0567 0.03
  138.0773 C5H8N5+ 1 138.0774 -0.74
  139.0613 C5H7N4O+ 1 139.0614 -1.13
  156.088 C5H10N5O+ 1 156.088 -0.17
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0699 304240.9 22
  68.0243 99094.4 7
  69.0083 5809491.6 436
  71.0604 537807 40
  85.0509 255491.2 19
  86.0349 8292280 622
  96.0557 142992.1 10
  97.0396 2785467.2 209
  110.0458 26302.9 1
  111.03 39335.1 2
  113.0822 378384.8 28
  114.0662 8281375.4 621
  128.0567 991721.7 74
  138.0773 154513.4 11
  139.0613 95009.6 7
  156.088 13303215.6 999
//