ACCESSION: EA026207
RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 10774591
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  61.9791 1 CHClN+ 61.9792 -1.02
  68.0243 1 C2H2N3+ 68.0243 -0.2
  71.0604 1 C3H7N2+ 71.0604 -0.07
  79.0058 1 CH4ClN2+ 79.0058 0.48
  90.0106 1 C3H5ClN+ 90.0105 1.52
  96.0556 1 C4H6N3+ 96.0556 -0.25
  104.001 1 C2H3ClN3+ 104.001 -0.01
  124.0868 1 C6H10N3+ 124.0869 -0.59
  132.0323 1 C4H7ClN3+ 132.0323 -0.09
  138.0779 1 C5H8N5+ 138.0774 3.25
  146.0232 1 C3H5ClN5+ 146.0228 2.68
  166.1087 1 C7H12N5+ 166.1087 -0.01
  174.0543 1 C5H9ClN5+ 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
