ACCESSION: MSBNK-Eawag-EA067011
RECORD_TITLE: Sebuthylazine; LC-ESI-ITFT; MS2; CE: 60%; 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 670

CH$NAME: Sebuthylazine
CH$NAME: 2-N-butan-2-yl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₆ClN₅
CH$EXACT_MASS: 229.1094
CH$SMILES: n1c(nc(Cl)nc1NCC)NC(CC)C
CH$IUPAC: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
CH$LINK: CAS 7286-69-3
CH$LINK: PUBCHEM CID:23712
CH$LINK: INCHIKEY BZRUVKZGXNSXMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22172
CH$LINK: COMPTOX DTXSID7058171

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 9.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 230.1171
MS$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$SPLASH: splash10-00di-2900000000-0600902fb8dc23c4741d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 -0.05
  71.0604 C3H7N2+ 1 71.0604 0.5
  79.0058 CH4ClN2+ 1 79.0058 0.1
  96.0556 C4H6N3+ 1 96.0556 -0.35
  104.001 C2H3ClN3+ 1 104.001 -0.3
  132.0323 C4H7ClN3+ 1 132.0323 -0.01
  138.0775 C5H8N5+ 1 138.0774 0.86
  146.0227 C3H5ClN5+ 1 146.0228 -0.61
  174.054 C5H9ClN5+ 1 174.0541 -0.4
  188.0698 C6H11ClN5+ 1 188.0697 0.38
  230.1162 C9H17ClN5+ 1 230.1167 -2.21
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  68.0243 26111.3 136
  71.0604 5983.6 31
  79.0058 26602 139
  96.0556 27374.9 143
  104.001 30359 158
  132.0323 34055 178
  138.0775 8824.7 46
  146.0227 40425.6 211
  174.054 190774 999
  188.0698 4587.9 24
  230.1162 19269 100
//