ACCESSION: MSBNK-Eawag-EA028407
RECORD_TITLE: Terbutylazine; 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 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 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 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$SPLASH: splash10-0gi1-9800000000-d15da430851dad02d9d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.06
  61.9792 CHClN+ 1 61.9792 -0.53
  68.0244 C2H2N3+ 1 68.0243 0.68
  71.0604 C3H7N2+ 1 71.0604 0.64
  79.0058 CH4ClN2+ 1 79.0058 0.35
  90.0106 C3H5ClN+ 1 90.0105 1.63
  96.0556 C4H6N3+ 1 96.0556 0.27
  104.0011 C2H3ClN3+ 1 104.001 0.76
  110.0462 C3H4N5+ 1 110.0461 0.53
  132.0324 C4H7ClN3+ 1 132.0323 0.44
  138.0775 C5H8N5+ 1 138.0774 0.86
  146.0228 C3H5ClN5+ 1 146.0228 0.14
  174.0544 C5H9ClN5+ 1 174.0541 1.84
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0699 78106.9 29
  61.9792 233984.5 88
  68.0244 2646755.2 999
  71.0604 606245.4 228
  79.0058 1289091.6 486
  90.0106 46729.2 17
  96.0556 1137867.2 429
  104.0011 2605629.4 983
  110.0462 177168.4 66
  132.0324 870529.7 328
  138.0775 279562.7 105
  146.0228 771385.4 291
  174.0544 782233.8 295
//