ACCESSION: MSBNK-Eawag-EA028413
RECORD_TITLE: Terbutylazine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-0uxs-9800000000-94a09d9e2a1d02800572
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.52
  61.9792 CHClN+ 1 61.9792 -0.7
  68.0243 C2H2N3+ 1 68.0243 0.1
  71.0604 C3H7N2+ 1 71.0604 0.08
  79.0058 CH4ClN2+ 1 79.0058 0.35
  90.0106 C3H5ClN+ 1 90.0105 0.63
  96.0556 C4H6N3+ 1 96.0556 0.17
  104.001 C2H3ClN3+ 1 104.001 0.28
  110.0461 C3H4N5+ 1 110.0461 -0.1
  128.0568 C3H6N5O+ 2 128.0567 1.04
  132.0323 C4H7ClN3+ 1 132.0323 -0.09
  138.0774 C5H8N5+ 1 138.0774 -0.37
  146.0228 C3H5ClN5+ 1 146.0228 0.07
  172.0385 C5H7ClN5+ 1 172.0384 0.53
  174.054 C5H9ClN5+ 1 174.0541 -0.46
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0698 59657.6 28
  61.9792 95653.9 45
  68.0243 1910118.2 917
  71.0604 437918.6 210
  79.0058 976416.5 469
  90.0106 32526.2 15
  96.0556 889713.8 427
  104.001 2078978.4 999
  110.0461 135771.8 65
  128.0568 9051.3 4
  132.0323 651858.3 313
  138.0774 173234.6 83
  146.0228 585098.4 281
  172.0385 9387.4 4
  174.054 536852.7 257
//