ACCESSION: MSBNK-Eawag-EA067006
RECORD_TITLE: Sebuthylazine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-0fxt-6900000000-ef252185e1232bb8574e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.99
  68.0243 C2H2N3+ 1 68.0243 0.1
  71.0603 C3H7N2+ 1 71.0604 -0.63
  79.0058 CH4ClN2+ 1 79.0058 0.22
  96.0556 C4H6N3+ 1 96.0556 -0.04
  104.001 C2H3ClN3+ 1 104.001 0.08
  110.0459 C3H4N5+ 1 110.0461 -2.19
  132.0323 C4H7ClN3+ 1 132.0323 -0.01
  138.0774 C5H8N5+ 1 138.0774 -0.08
  146.0227 C3H5ClN5+ 1 146.0228 -0.41
  174.054 C5H9ClN5+ 1 174.0541 -0.28
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.9791 4019.4 48
  68.0243 71778.8 874
  71.0603 15260.8 185
  79.0058 42933.6 523
  96.0556 54458.3 663
  104.001 81992.3 999
  110.0459 5929.2 72
  132.0323 41383.8 504
  138.0774 14016.6 170
  146.0227 42886.6 522
  174.054 78673.2 958
//