ACCESSION: MSBNK-Eawag-EA009307
RECORD_TITLE: Metribuzin-diketo; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-0cdj-9300000000-6d1be745657d9e2cf4fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.63
  57.0698 C4H9+ 1 57.0699 -0.99
  59.0241 CH3N2O+ 1 59.024 2.05
  65.0387 C5H5+ 1 65.0386 1.74
  67.0417 C4H5N+ 1 67.0417 1.18
  67.0542 C5H7+ 1 67.0542 0.05
  68.0494 C4H6N+ 1 68.0495 -0.38
  69.0083 C2HN2O+ 1 69.0083 -0.71
  69.0697 C5H9+ 1 69.0699 -1.83
  70.0289 C3H4NO+ 1 70.0287 3
  70.0415 C4H6O+ 1 70.0413 2.77
  70.0652 C4H8N+ 1 70.0651 0.78
  78.0336 C5H4N+ 1 78.0338 -3.15
  82.065 C5H8N+ 1 82.0651 -1.41
  83.0602 C4H7N2+ 1 83.0604 -1.62
  83.0728 C5H9N+ 1 83.073 -1.93
  84.0805 C5H10N+ 1 84.0808 -3.16
  96.0443 C5H6NO+ 1 96.0444 -0.73
  97.076 C5H9N2+ 1 97.076 -0.36
  101.0459 C2H5N4O+ 1 101.0458 1.22
  110.0597 C6H8NO+ 1 110.06 -2.64
  111.0678 C6H9NO+ 1 111.0679 -0.68
  112.0137 C3H2N3O2+ 1 112.0142 -3.86
  114.0423 C4H6N2O2+ 1 114.0424 -0.43
  124.0502 C5H6N3O+ 1 124.0505 -3.13
  126.0659 C5H8N3O+ 1 126.0662 -1.97
  141.0658 C6H9N2O2+ 1 141.0659 -0.24
  169.0728 C6H9N4O2+ 1 169.072 4.96
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0385 8524.8 50
  57.0698 169129 999
  59.0241 9139.6 53
  65.0387 5140.2 30
  67.0417 5274.7 31
  67.0542 25691.5 151
  68.0494 37996.4 224
  69.0083 57138.5 337
  69.0697 18065.5 106
  70.0289 12314.6 72
  70.0415 7153.2 42
  70.0652 9205.1 54
  78.0336 7603.9 44
  82.065 29056 171
  83.0602 7636.5 45
  83.0728 28594.4 168
  84.0805 11961.8 70
  96.0443 121757.6 719
  97.076 8673.9 51
  101.0459 17390 102
  110.0597 29781.8 175
  111.0678 62611.1 369
  112.0137 6500.8 38
  114.0423 11766.4 69
  124.0502 6432.3 37
  126.0659 12598.1 74
  141.0658 80950.1 478
  169.0728 5470.6 32
//