ACCESSION: MSBNK-Eawag-EA028410
RECORD_TITLE: Terbutylazine; LC-ESI-ITFT; MS2; CE: 45%; 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 284

CH$NAME: Terbutylazine
CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₆ClN₅
CH$EXACT_MASS: 229.1089
CH$SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)(C)C
CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
CH$LINK: CAS 5915-41-3
CH$LINK: CHEBI 30263
CH$LINK: PUBCHEM CID:22206
CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20848
CH$LINK: COMPTOX DTXSID4027608

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.1168
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167
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$SPLASH: splash10-00di-0900000000-7ef28ae20af994c155cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.82
  68.0243 C2H2N3+ 1 68.0243 -0.05
  71.0604 C3H7N2+ 1 71.0604 -0.21
  79.0058 CH4ClN2+ 1 79.0058 0.35
  96.0556 C4H6N3+ 1 96.0556 -0.14
  104.0011 C2H3ClN3+ 1 104.001 0.66
  132.0323 C4H7ClN3+ 1 132.0323 -0.09
  138.0775 C5H8N5+ 1 138.0774 0.35
  146.0229 C3H5ClN5+ 1 146.0228 0.48
  174.0542 C5H9ClN5+ 1 174.0541 0.75
  230.1167 C9H17ClN5+ 1 230.1167 0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0698 30009.2 1
  68.0243 118270 7
  71.0604 20587.2 1
  79.0058 220264.7 13
  96.0556 167809.2 10
  104.0011 104800.4 6
  132.0323 294228.6 18
  138.0775 67087.5 4
  146.0229 337633.9 21
  174.0542 15775553.5 999
  230.1167 1287207.3 81
//