ACCESSION: MSBNK-Eawag-EA028706
RECORD_TITLE: Atrazine-desisopropyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-0v5a-8900000000-84d59ad60638bd80dd30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.02
  68.0243 C2H2N3+ 1 68.0243 -0.2
  71.0603 C3H7N2+ 1 71.0604 -0.49
  79.0057 CH4ClN2+ 1 79.0058 -0.28
  90.0104 C3H5ClN+ 1 90.0105 -1.37
  96.0556 C4H6N3+ 1 96.0556 -0.56
  104.001 C2H3ClN3+ 1 104.001 -0.49
  110.0461 C3H4N5+ 1 110.0461 -0.29
  132.0322 C4H7ClN3+ 1 132.0323 -0.62
  138.0773 C5H8N5+ 1 138.0774 -0.66
  146.0226 C3H5ClN5+ 1 146.0228 -1.02
  174.0537 C5H9ClN5+ 1 174.0541 -2.29
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9791 198223 60
  68.0243 2875110.2 874
  71.0603 705735.2 214
  79.0057 1505132.6 457
  90.0104 64305.8 19
  96.0556 1614036.3 490
  104.001 3285011.3 999
  110.0461 176953.7 53
  132.0322 1704202.1 518
  138.0773 283360.7 86
  146.0226 870744.3 264
  174.0537 1502258.2 456
//