ACCESSION: MSBNK-Eawag-EA009303
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 30%; 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 93

CH$NAME: Metribuzin-diketo
CH$NAME: 4-amino-6-tert-butyl-2H-1,2,4-triazine-3,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₂N₄O₂
CH$EXACT_MASS: 184.0960
CH$SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O
CH$IUPAC: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
CH$LINK: CAS 56507-37-0
CH$LINK: PUBCHEM CID:41909
CH$LINK: INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 38241
CH$LINK: COMPTOX DTXSID9037616

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 185.1036
MS$FOCUSED_ION: PRECURSOR_M/Z 185.1033
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$SPLASH: splash10-000i-0900000000-f8236edc63e644d90b16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -1.26
  101.0344 C3H5N2O2+ 1 101.0346 -1.42
  112.0143 C3H2N3O2+ 1 112.0142 1.23
  125.0709 C6H9N2O+ 1 125.0709 0.01
  141.0657 C6H9N2O2+ 1 141.0659 -1.16
  156.0895 C7H12N2O2+ 1 156.0893 0.97
  157.1083 C6H13N4O+ 1 157.1084 -0.68
  169.0724 C6H9N4O2+ 1 169.072 2.12
  185.103 C7H13N4O2+ 1 185.1033 -1.36
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0698 28872.9 1
  101.0344 71592.8 4
  112.0143 16572.5 1
  125.0709 25579.8 1
  141.0657 73891.4 4
  156.0895 41439.7 2
  157.1083 598761 38
  169.0724 36875 2
  185.103 15534583.8 999
//