ACCESSION: MSBNK-Eawag-EA067106
RECORD_TITLE: Terbutylazine-desethyl; LC-ESI-ITFT; MS2; CE: 75%; 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 671

CH$NAME: Terbutylazine-desethyl
CH$NAME: Desethylterbutylazine
CH$NAME: (4-amino-6-chloro-s-triazin-2-yl)-tert-butyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₂ClN₅
CH$EXACT_MASS: 201.0781
CH$SMILES: Nc1nc(NC(C)(C)C)nc(Cl)n1
CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
CH$LINK: CAS 30125-63-4
CH$LINK: PUBCHEM CID:108201
CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 97278
CH$LINK: COMPTOX DTXSID80184211

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 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 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 202.0861
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
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$SPLASH: splash10-0002-2900000000-679a2bb15783ffc69717
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 1.11
  61.9792 CHClN+ 1 61.9792 0.43
  68.0244 C2H2N3+ 1 68.0243 0.98
  79.0059 CH4ClN2+ 1 79.0058 1.36
  104.0011 C2H3ClN3+ 1 104.001 1.14
  110.0462 C3H4N5+ 1 110.0461 0.35
  128.0567 C3H6N5O+ 2 128.0567 0.42
  146.0229 C3H5ClN5+ 1 146.0228 0.62
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0699 63766.2 13
  61.9792 39149 8
  68.0244 708302 152
  79.0059 1103828.3 237
  104.0011 1353241.4 291
  110.0462 336192.6 72
  128.0567 61852.9 13
  146.0229 4636072.8 999
//