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MassBank Record: MSBNK-Eawag-EA066863

Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA066863
RECORD_TITLE: Simazine-2-hydroxy; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [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 668

CH$NAME: Simazine-2-hydroxy
CH$NAME: 2-Hydroxysimazine
CH$NAME: 2,6-bis(ethylamino)-1H-1,3,5-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H13N5O
CH$EXACT_MASS: 183.1120
CH$SMILES: Oc1nc(NCC)nc(NCC)n1
CH$IUPAC: InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
CH$LINK: CAS 2599-11-3
CH$LINK: INCHIKEY YQIXRXMOJFQVBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16505
CH$LINK: COMPTOX DTXSID6062547
CH$LINK: PUBCHEM CID:135408659

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 3.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 182.1055
MS$FOCUSED_ION: PRECURSOR_M/Z 182.1047
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$SPLASH: splash10-014i-9000000000-62470c5562ea0ea07815
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0458 C3H5N2- 1 69.0458 -0.03
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  69.0458 17100.8 999
//

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