ACCESSION: MSBNK-Eawag-EA067013
RECORD_TITLE: Sebuthylazine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-0uxs-9700000000-e6ddb6668dbbaef16f4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.53
  68.0243 C2H2N3+ 1 68.0243 -0.35
  71.0603 C3H7N2+ 1 71.0604 -0.77
  79.0057 CH4ClN2+ 1 79.0058 -0.28
  96.0555 C4H6N3+ 1 96.0556 -0.77
  104.0009 C2H3ClN3+ 1 104.001 -0.68
  110.0461 C3H4N5+ 1 110.0461 0.08
  132.0322 C4H7ClN3+ 1 132.0323 -0.54
  138.0772 C5H8N5+ 1 138.0774 -1.32
  146.0227 C3H5ClN5+ 1 146.0228 -0.89
  174.0539 C5H9ClN5+ 1 174.0541 -1.38
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.9792 3331.9 71
  68.0243 38514.7 832
  71.0603 10140 219
  79.0057 21336.2 461
  96.0555 15082.1 325
  104.0009 46231.1 999
  110.0461 2632.3 56
  132.0322 8331.6 180
  138.0772 3851.7 83
  146.0227 12087.3 261
  174.0539 4983.4 107
//