ACCESSION: EA028705
RECORD_TITLE: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; 60%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 287
CH$NAME: Atrazine-desisopropyl
CH$NAME: Deisopropylatrazine
CH$NAME: (4-amino-6-chloro-s-triazin-2-yl)-ethyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H8ClN5
CH$EXACT_MASS: 173.0468
CH$SMILES: c1(nc(nc(n1)Cl)N)NCC
CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
CH$LINK: CAS 1007-28-9
CH$LINK: CHEBI 27399
CH$LINK: KEGG C06556
CH$LINK: PUBCHEM CID:13878
CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13278
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 174.0541
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541
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$ANNOTATION: m/z num {formula mass error(ppm)}
  61.9792 1 CHClN+ 61.9792 0.27
  68.0243 1 C2H2N3+ 68.0243 0.39
  71.0604 1 C3H7N2+ 71.0604 0.36
  79.0058 1 CH4ClN2+ 79.0058 0.35
  90.0103 1 C3H5ClN+ 90.0105 -1.81
  96.0556 1 C4H6N3+ 96.0556 0.27
  104.001 1 C2H3ClN3+ 104.001 0.18
  110.0463 1 C3H4N5+ 110.0461 1.17
  132.0323 1 C4H7ClN3+ 132.0323 0.22
  138.0774 1 C5H8N5+ 138.0774 0.21
  146.0228 1 C3H5ClN5+ 146.0228 -0.06
  174.0543 1 C5H9ClN5+ 174.0541 1.27
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9792 119532.1 16
  68.0243 2043245.6 290
  71.0604 438589.6 62
  79.0058 1695918.3 240
  90.0103 84681.8 12
  96.0556 1947076.2 276
  104.001 2104462.6 298
  110.0463 118223.4 16
  132.0323 2845685.8 403
  138.0774 541819 76
  146.0228 1276135.4 181
  174.0543 7037925.4 999
