ACCESSION: MSBNK-Eawag-EA027907
RECORD_TITLE: Atrazine-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 4.4 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$SPLASH: splash10-02ti-9400000000-d230f936821d39a9c7b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0244 C2H2N3+ 1 68.0243 1.12
  69.0084 C2HN2O+ 1 69.0083 1.61
  71.0604 C3H7N2+ 1 71.0604 0.78
  85.051 C2H5N4+ 1 85.0509 1.03
  86.035 C2H4N3O+ 1 86.0349 1.3
  96.0558 C4H6N3+ 1 96.0556 1.84
  97.0397 C4H5N2O+ 1 97.0396 1.04
  111.0306 C3H3N4O+ 1 111.0301 4.26
  113.0823 C4H9N4+ 1 113.0822 1.21
  114.0663 C4H8N3O+ 1 114.0662 0.8
  128.0567 C3H6N5O+ 1 128.0567 0.42
  128.0823 C5H10N3O+ 1 128.0818 3.37
  138.0774 C5H8N5+ 1 138.0774 0.13
  139.0614 C5H7N4O+ 1 139.0614 -0.12
  156.0881 C5H10N5O+ 1 156.088 0.66
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  68.0244 1018915.1 44
  69.0084 22945620.3 999
  71.0604 1845752.7 80
  85.051 1166110.1 50
  86.035 20817271.1 906
  96.0558 578950.4 25
  97.0397 7285886.3 317
  111.0306 148482 6
  113.0823 935354.5 40
  114.0663 18034230.4 785
  128.0567 1953852.3 85
  128.0823 278273.8 12
  138.0774 206665.7 8
  139.0614 245982.1 10
  156.0881 6603359.8 287
//