ACCESSION: MSBNK-Eawag-EA009314
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0a4i-0900000000-56d0d26a6729fe23c020
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.52
  67.0542 C5H7+ 1 67.0542 -0.25
  68.0493 C4H6N+ 1 68.0495 -2.58
  69.0698 C5H9+ 1 69.0699 -0.68
  70.0285 C3H4NO+ 1 70.0287 -3.72
  70.0651 C4H8N+ 1 70.0651 -0.79
  82.065 C5H8N+ 1 82.0651 -1.9
  83.0239 C3H3N2O+ 1 83.024 -0.71
  84.0807 C5H10N+ 1 84.0808 -0.9
  85.0885 C5H11N+ 1 85.0886 -1.18
  95.0603 C5H7N2+ 1 95.0604 -0.79
  96.0442 C5H6NO+ 1 96.0444 -1.56
  97.076 C5H9N2+ 1 97.076 -0.15
  99.0915 C5H11N2+ 1 99.0917 -1.56
  100.0505 C3H6N3O+ 1 100.0505 -0.58
  101.0345 C3H5N2O2+ 1 101.0346 -0.53
  110.0599 C6H8NO+ 1 110.06 -1
  111.0678 C6H9NO+ 1 111.0679 -0.41
  112.014 C3H2N3O2+ 1 112.0142 -0.92
  125.0708 C6H9N2O+ 1 125.0709 -1.03
  127.0864 C6H11N2O+ 1 127.0866 -1.18
  140.0817 C6H10N3O+ 1 140.0818 -1.2
  141.0657 C6H9N2O2+ 1 141.0659 -0.88
  142.0735 C6H10N2O2+ 1 142.0737 -1.33
  143.0813 C6H11N2O2+ 1 143.0815 -1.36
  156.0892 C7H12N2O2+ 1 156.0893 -1.08
  157.1083 C6H13N4O+ 1 157.1084 -0.75
  168.0766 C7H10N3O2+ 1 168.0768 -0.67
  169.0718 C6H9N4O2+ 1 169.072 -1.02
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.0698 18292.5 19
  67.0542 11518.2 12
  68.0493 3285.5 3
  69.0698 76509.2 83
  70.0285 2038.5 2
  70.0651 7055.6 7
  82.065 3027.3 3
  83.0239 7264.8 7
  84.0807 19126 20
  85.0885 4862.4 5
  95.0603 4216 4
  96.0442 4606.7 5
  97.076 8511.1 9
  99.0915 6098.6 6
  100.0505 5880.2 6
  101.0345 334604.2 363
  110.0599 31374.4 34
  111.0678 13939.6 15
  112.014 18271.8 19
  125.0708 88437.5 96
  127.0864 7815.3 8
  140.0817 3275.1 3
  141.0657 279820.3 303
  142.0735 5636.5 6
  143.0813 7092 7
  156.0892 130843.1 142
  157.1083 920208.1 999
  168.0766 3420.7 3
  169.0718 133097 144
//