ACCESSION: MSBNK-Eawag-EA026213
RECORD_TITLE: Simazine; 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 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 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 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$SPLASH: splash10-0uxr-9600000000-64971ea9c92ba8f8b10f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.7
  68.0243 C2H2N3+ 1 68.0243 -0.05
  71.0604 C3H7N2+ 1 71.0604 -0.07
  79.0057 CH4ClN2+ 1 79.0058 -0.28
  90.0105 C3H5ClN+ 1 90.0105 -0.04
  96.0556 C4H6N3+ 1 96.0556 -0.04
  104.001 C2H3ClN3+ 1 104.001 0.08
  110.046 C3H4N5+ 1 110.0461 -0.65
  124.0869 C6H10N3+ 1 124.0869 -0.35
  132.0322 C4H7ClN3+ 1 132.0323 -0.46
  138.0774 C5H8N5+ 1 138.0774 -0.23
  146.0228 C3H5ClN5+ 1 146.0228 0.07
  166.1087 C7H12N5+ 1 166.1087 -0.01
  174.054 C5H9ClN5+ 1 174.0541 -0.8
  202.0851 C7H13ClN5+ 1 202.0854 -1.58
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  61.9792 123508.4 116
  68.0243 1041351.6 981
  71.0604 388712.9 366
  79.0057 52869.2 49
  90.0105 12521.1 11
  96.0556 415603.2 391
  104.001 1059638 999
  110.046 6276 5
  124.0869 100946.8 95
  132.0322 203795.3 192
  138.0774 25239.4 23
  146.0228 26400.3 24
  166.1087 17675.7 16
  174.054 26396.7 24
  202.0851 10429.3 9
//