ACCESSION: MSBNK-Eawag-EA026206
RECORD_TITLE: Simazine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-0v5a-7900000000-3e5ae9cb5c0f037f4a14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.05
  68.0243 C2H2N3+ 1 68.0243 0.1
  71.0604 C3H7N2+ 1 71.0604 0.36
  79.0058 CH4ClN2+ 1 79.0058 0.22
  90.0103 C3H5ClN+ 1 90.0105 -1.81
  96.0556 C4H6N3+ 1 96.0556 0.27
  104.001 C2H3ClN3+ 1 104.001 0.37
  124.0869 C6H10N3+ 1 124.0869 0.05
  132.0324 C4H7ClN3+ 1 132.0323 0.37
  138.0774 C5H8N5+ 1 138.0774 -0.16
  146.0229 C3H5ClN5+ 1 146.0228 0.48
  166.1088 C7H12N5+ 1 166.1087 0.29
  174.0542 C5H9ClN5+ 1 174.0541 0.52
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  61.9792 144847 69
  68.0243 1564399.8 755
  71.0604 776158.8 374
  79.0058 110459.4 53
  90.0103 59028.9 28
  96.0556 1205010.9 581
  104.001 2069463.4 999
  124.0869 837360.5 404
  132.0324 1263434.8 609
  138.0774 93952.5 45
  146.0229 85616.6 41
  166.1088 200460.7 96
  174.0542 264671.8 127
//