ACCESSION: MSBNK-Eawag-EA027906
RECORD_TITLE: Atrazine-2-hydroxy; 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 279

CH$NAME: Atrazine-2-hydroxy
CH$NAME: 2-Hydroxyatrazine
CH$NAME: 2-(ethylamino)-6-(isopropylamino)-1H-s-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₅N₅O
CH$EXACT_MASS: 197.1277
CH$SMILES: c1(nc(nc(n1)O)NCC)NC(C)C
CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
CH$LINK: CAS 2163-68-0
CH$LINK: CHEBI 18316
CH$LINK: KEGG C06552
CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15693
CH$LINK: COMPTOX DTXSID6037807
CH$LINK: PUBCHEM CID:135398733

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

MS$FOCUSED_ION: BASE_PEAK 198.1353
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1349
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$SPLASH: splash10-0cdr-7900000000-55ed059577197dd335b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0244 C2H2N3+ 1 68.0243 1.57
  69.0084 C2HN2O+ 1 69.0083 1.17
  71.0604 C3H7N2+ 1 71.0604 0.64
  85.051 C2H5N4+ 1 85.0509 0.91
  86.035 C2H4N3O+ 1 86.0349 1.07
  96.0557 C4H6N3+ 1 96.0556 0.48
  97.0397 C4H5N2O+ 1 97.0396 0.63
  111.0302 C3H3N4O+ 1 111.0301 0.93
  113.0822 C4H9N4+ 1 113.0822 0.42
  114.0663 C4H8N3O+ 1 114.0662 0.72
  128.0567 C3H6N5O+ 1 128.0567 0.11
  128.082 C5H10N3O+ 1 128.0818 1.11
  138.0775 C5H8N5+ 1 138.0774 0.42
  139.0614 C5H7N4O+ 1 139.0614 -0.48
  156.0882 C5H10N5O+ 1 156.088 1.37
  198.1353 C8H16N5O+ 1 198.1349 1.63
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  68.0244 607363.9 20
  69.0084 16274147.5 541
  71.0604 1984295.8 65
  85.051 710734.7 23
  86.035 24411156.6 811
  96.0557 634678.7 21
  97.0397 8295981 275
  111.0302 106693.1 3
  113.0822 1454905.4 48
  114.0663 27371716.7 910
  128.0567 2688093.9 89
  128.082 1360403.2 45
  138.0775 532050.1 17
  139.0614 309470.7 10
  156.0882 30036749.7 999
  198.1353 1907595.1 63
//