ACCESSION: MSBNK-Eawag-EA026207
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 90%; 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 262

CH$NAME: Simazine
CH$NAME: 6-chloranyl-N2,N4-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₂ClN₅
CH$EXACT_MASS: 201.0776
CH$SMILES: c1(nc(nc(n1)Cl)NCC)NCC
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 122-34-9
CH$LINK: CHEBI 27496
CH$LINK: KEGG C11172
CH$LINK: PUBCHEM CID:5216
CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5027
CH$LINK: COMPTOX DTXSID4021268

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 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 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 202.0857
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
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$SPLASH: splash10-0gb9-9600000000-d021e9d90725aae2a432
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.02
  68.0243 C2H2N3+ 1 68.0243 -0.2
  71.0604 C3H7N2+ 1 71.0604 -0.07
  79.0058 CH4ClN2+ 1 79.0058 0.48
  90.0106 C3H5ClN+ 1 90.0105 1.52
  96.0556 C4H6N3+ 1 96.0556 -0.25
  104.001 C2H3ClN3+ 1 104.001 -0.01
  124.0868 C6H10N3+ 1 124.0869 -0.59
  132.0323 C4H7ClN3+ 1 132.0323 -0.09
  138.0779 C5H8N5+ 1 138.0774 3.25
  146.0232 C3H5ClN5+ 1 146.0228 2.68
  166.1087 C7H12N5+ 1 166.1087 -0.01
  174.0543 C5H9ClN5+ 1 174.0541 1.1
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  61.9791 239785.6 126
  68.0243 1886773.7 999
  71.0604 710823.7 376
  79.0058 102476.8 54
  90.0106 26335.7 13
  96.0556 765300.6 405
  104.001 1881005.5 995
  124.0868 208332.6 110
  132.0323 396626.2 210
  138.0779 38558.2 20
  146.0232 39237 20
  166.1087 30127.6 15
  174.0543 56116.1 29
//