ACCESSION: MSBNK-Eawag-EA028707
RECORD_TITLE: Atrazine-desisopropyl; 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 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
CH$LINK: COMPTOX DTXSID0037495

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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0gb9-9600000000-f3a1acb4d76d682db46c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.05
  68.0244 C2H2N3+ 1 68.0243 0.54
  71.0604 C3H7N2+ 1 71.0604 0.08
  79.0058 CH4ClN2+ 1 79.0058 0.35
  90.0105 C3H5ClN+ 1 90.0105 0.3
  96.0556 C4H6N3+ 1 96.0556 0.17
  104.0011 C2H3ClN3+ 1 104.001 0.47
  110.0462 C3H4N5+ 1 110.0461 0.8
  132.0323 C4H7ClN3+ 1 132.0323 -0.01
  138.0773 C5H8N5+ 1 138.0774 -1.1
  146.0228 C3H5ClN5+ 1 146.0228 -0.06
  174.0547 C5H9ClN5+ 1 174.0541 3.16
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9792 372056.3 119
  68.0244 3102109.6 999
  71.0604 600007.7 193
  79.0058 1090019.1 351
  90.0105 28375.9 9
  96.0556 871206.9 280
  104.0011 3086223.2 993
  110.0462 125674.5 40
  132.0323 648948.6 208
  138.0773 106824.2 34
  146.0228 376518.3 121
  174.0547 178056.1 57
//