ACCESSION: MSBNK-Eawag-EA027707
RECORD_TITLE: Atrazine-desethyl-2-hydroxy; 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 277

CH$NAME: Atrazine-desethyl-2-hydroxy
CH$NAME: 2-amino-6-(isopropylamino)-1H-s-triazin-4-one
CH$NAME: Prometon-Hydroxy-Desisopropyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₁N₅O
CH$EXACT_MASS: 169.0964
CH$SMILES: n(c(nc1NC(C)C)O)c(n1)N
CH$IUPAC: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
CH$LINK: CAS 19988-24-0
CH$LINK: INCHIKEY GCKLGRUZDXSATG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 96906
CH$LINK: COMPTOX DTXSID80173802
CH$LINK: PUBCHEM CID:135510207

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 1.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 170.1037
MS$FOCUSED_ION: PRECURSOR_M/Z 170.1036
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$SPLASH: splash10-000i-9300000000-9737088744854578eb8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0556 CH6N3+ 1 60.0556 0.11
  68.0243 C2H2N3+ 1 68.0243 -0.05
  69.0084 C2HN2O+ 1 69.0083 0.45
  85.0509 C2H5N4+ 1 85.0509 0.32
  86.0349 C2H4N3O+ 1 86.0349 0.49
  110.0461 C3H4N5+ 1 110.0461 0.08
  111.03 C3H3N4O+ 1 111.0301 -1.33
  128.0567 C3H6N5O+ 1 128.0567 0.19
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  60.0556 140043.1 5
  68.0243 570462.7 23
  69.0084 1893929.4 79
  85.0509 1998155.6 83
  86.0349 23922742.8 999
  110.0461 337014.8 14
  111.03 119641.5 4
  128.0567 11076248.7 462
//