ACCESSION: MSBNK-Eawag-EA067010
RECORD_TITLE: Sebuthylazine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00e9-0940000000-14d5dbc65eabfc213ce6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 0.1
  79.0058 CH4ClN2+ 1 79.0058 0.22
  96.0557 C4H6N3+ 1 96.0556 0.69
  104.0009 C2H3ClN3+ 1 104.001 -0.88
  132.0322 C4H7ClN3+ 1 132.0323 -1.15
  146.0227 C3H5ClN5+ 1 146.0228 -0.95
  174.0541 C5H9ClN5+ 1 174.0541 -0.17
  188.0701 C6H11ClN5+ 1 188.0697 1.76
  230.1165 C9H17ClN5+ 1 230.1167 -0.91
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.0243 7254.4 23
  79.0058 7166.9 23
  96.0557 9632.7 31
  104.0009 12890.6 42
  132.0322 11655.4 38
  146.0227 13738.6 45
  174.0541 302017.9 999
  188.0701 4238.3 14
  230.1165 167826.2 555
//