ACCESSION: MSBNK-Eawag-EA027754
RECORD_TITLE: Atrazine-desethyl-2-hydroxy; LC-ESI-ITFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 168.0898
MS$FOCUSED_ION: PRECURSOR_M/Z 168.0891
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$SPLASH: splash10-016r-1900000000-552b601967bebbb87b4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0367 C2H3N4- 1 83.0363 4.34
  83.0614 C4H7N2- 1 83.0615 -0.26
  125.0833 C5H9N4- 1 125.0833 0.48
  126.042 C3H4N5O- 1 126.0421 -1.3
  168.089 C6H10N5O- 1 168.0891 -0.26
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  83.0367 2356.9 74
  83.0614 10664.5 338
  125.0833 26985.5 855
  126.042 4403.1 139
  168.089 31496.2 999
//