ACCESSION: MSBNK-Eawag-EA009304
RECORD_TITLE: Metribuzin-diketo; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 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$SPLASH: splash10-000i-0900000000-8b39d4ffadebbac872f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.23
  67.0543 C5H7+ 1 67.0542 1.69
  68.0493 C4H6N+ 1 68.0495 -2.73
  69.0085 C2HN2O+ 1 69.0083 2.04
  69.0699 C5H9+ 1 69.0699 0.92
  70.0288 C3H4NO+ 1 70.0287 1.28
  82.0653 C5H8N+ 1 82.0651 1.76
  84.0808 C5H10N+ 1 84.0808 0.88
  96.0442 C5H6NO+ 1 96.0444 -1.88
  97.0761 C5H9N2+ 1 97.076 0.47
  99.0917 C5H11N2+ 1 99.0917 -0.05
  101.0346 C3H5N2O2+ 1 101.0346 0.56
  110.0601 C6H8NO+ 1 110.06 0.82
  111.068 C6H9NO+ 1 111.0679 0.85
  112.0142 C3H2N3O2+ 1 112.0142 0.78
  114.0422 C4H6N2O2+ 1 114.0424 -1.83
  125.071 C6H9N2O+ 1 125.0709 0.49
  127.0867 C6H11N2O+ 1 127.0866 0.56
  140.0814 C6H10N3O+ 1 140.0818 -3.34
  141.066 C6H9N2O2+ 1 141.0659 0.82
  141.0902 C6H11N3O+ 1 141.0897 3.95
  142.0735 C6H10N2O2+ 1 142.0737 -1.4
  143.0817 C6H11N2O2+ 1 143.0815 1.16
  156.0894 C7H12N2O2+ 1 156.0893 0.26
  157.1085 C6H13N4O+ 1 157.1084 0.97
  168.0768 C7H10N3O2+ 1 168.0768 0.34
  169.0721 C6H9N4O2+ 1 169.072 0.7
  185.1033 C7H13N4O2+ 1 185.1033 -0.01
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.0699 156225.1 21
  67.0543 39272 5
  68.0493 10954.4 1
  69.0085 20672.5 2
  69.0699 189964.4 26
  70.0288 9324.1 1
  82.0653 29014.9 4
  84.0808 66798.7 9
  96.0442 11700.8 1
  97.0761 17445.2 2
  99.0917 8080.9 1
  101.0346 160434.7 22
  110.0601 85801.1 11
  111.068 93684.7 12
  112.0142 76891.8 10
  114.0422 10177.8 1
  125.071 78114.7 10
  127.0867 12316.3 1
  140.0814 9941.9 1
  141.066 189256.1 26
  141.0902 9615.4 1
  142.0735 8427.4 1
  143.0817 11860.8 1
  156.0894 172392.5 23
  157.1085 1961844.7 272
  168.0768 9959.8 1
  169.0721 144613.2 20
  185.1033 7204534.9 999
//