ACCESSION: MSBNK-Eawag-EA009313
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0aos-9300000000-65272dcb19a61ac4e57d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -2.95
  57.0698 C4H9+ 1 57.0699 -1.52
  59.0239 CH3N2O+ 1 59.024 -2.19
  65.0384 C5H5+ 1 65.0386 -1.95
  67.0541 C5H7+ 1 67.0542 -1.89
  68.0494 C4H6N+ 1 68.0495 -1.41
  69.0083 C2HN2O+ 1 69.0083 -1.29
  69.0699 C5H9+ 1 69.0699 -0.39
  70.0286 C3H4NO+ 1 70.0287 -2.14
  78.0338 C5H4N+ 1 78.0338 -0.84
  82.065 C5H8N+ 1 82.0651 -2.02
  83.0239 C3H3N2O+ 1 83.024 -0.95
  83.0604 C4H7N2+ 1 83.0604 -0.06
  83.0729 C5H9N+ 1 83.073 -0.85
  84.0443 C4H6NO+ 1 84.0444 -1.43
  84.0806 C5H10N+ 1 84.0808 -1.73
  86.0345 C2H4N3O+ 1 86.0349 -4.86
  96.0443 C5H6NO+ 1 96.0444 -1.25
  101.0345 C3H5N2O2+ 1 101.0346 -0.14
  101.0456 C2H5N4O+ 1 101.0458 -1.65
  110.0598 C6H8NO+ 1 110.06 -1.91
  111.0677 C6H9NO+ 1 111.0679 -1.67
  114.0421 C4H6N2O2+ 1 114.0424 -2.36
  126.0657 C5H8N3O+ 1 126.0662 -3.48
  141.0657 C6H9N2O2+ 1 141.0659 -1.23
  157.1079 C6H13N4O+ 1 157.1084 -2.85
  185.1042 C7H13N4O2+ 1 185.1033 4.96
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  53.0384 2130.6 33
  57.0698 64018.5 999
  59.0239 1966.1 30
  65.0384 4352 67
  67.0541 8820.4 137
  68.0494 10305.3 160
  69.0083 19399.6 302
  69.0699 7862.7 122
  70.0286 2455.3 38
  78.0338 3666.9 57
  82.065 9778.4 152
  83.0239 2458.1 38
  83.0604 3815.2 59
  83.0729 6404.9 99
  84.0443 2491.4 38
  84.0806 6978.6 108
  86.0345 2062.9 32
  96.0443 40327.7 629
  101.0345 2178.8 34
  101.0456 5400.7 84
  110.0598 7656.7 119
  111.0677 22560.4 352
  114.0421 4422.4 69
  126.0657 2559.4 39
  141.0657 23271 363
  157.1079 9329.4 145
  185.1042 7231 112
//