ACCESSION: EA028404
RECORD_TITLE: Terbutylazine; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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 10774640
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0698 1 C4H9+ 57.0699 -1.69
  68.0244 1 C2H2N3+ 68.0243 0.83
  79.0058 1 CH4ClN2+ 79.0058 0.86
  96.0557 1 C4H6N3+ 96.0556 0.59
  104.0011 1 C2H3ClN3+ 104.001 0.47
  132.0324 1 C4H7ClN3+ 132.0323 0.82
  138.0777 1 C5H8N5+ 138.0774 1.65
  146.023 1 C3H5ClN5+ 146.0228 1.37
  174.0544 1 C5H9ClN5+ 174.0541 1.73
  230.1171 1 C9H17ClN5+ 230.1167 1.65
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0698 48550.5 2
  68.0244 148347.9 8
  79.0058 262997.8 14
  96.0557 208312.5 11
  104.0011 116133.1 6
  132.0324 339960.7 18
  138.0777 84878.3 4
  146.023 410317.4 22
  174.0544 18399458.4 999
  230.1171 1633870.4 88
