ACCESSION: MSBNK-Eawag-EA009310
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 15000
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$SPLASH: splash10-000i-0900000000-966733530e7bd71223cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.12
  67.0543 C5H7+ 1 67.0542 0.65
  68.0495 C4H6N+ 1 68.0495 0.95
  69.0084 C2HN2O+ 1 69.0083 0.59
  69.0699 C5H9+ 1 69.0699 0.34
  70.0289 C3H4NO+ 1 70.0287 2.14
  82.0651 C5H8N+ 1 82.0651 -0.31
  83.024 C3H3N2O+ 1 83.024 0.37
  84.0808 C5H10N+ 1 84.0808 0.17
  96.0445 C5H6NO+ 1 96.0444 0.83
  97.076 C5H9N2+ 1 97.076 -0.36
  100.0505 C3H6N3O+ 1 100.0505 -0.38
  101.0346 C3H5N2O2+ 1 101.0346 0.06
  110.06 C6H8NO+ 1 110.06 -0.18
  111.0679 C6H9NO+ 1 111.0679 0.22
  112.0142 C3H2N3O2+ 1 112.0142 -0.02
  125.0709 C6H9N2O+ 1 125.0709 -0.07
  127.0868 C6H11N2O+ 1 127.0866 1.74
  140.0818 C6H10N3O+ 1 140.0818 -0.35
  141.0658 C6H9N2O2+ 1 141.0659 -0.17
  141.0898 C6H11N3O+ 1 141.0897 1.11
  143.0814 C6H11N2O2+ 1 143.0815 -0.38
  156.0893 C7H12N2O2+ 1 156.0893 -0.38
  157.1085 C6H13N4O+ 1 157.1084 0.46
  168.0774 C7H10N3O2+ 1 168.0768 3.61
  169.072 C6H9N4O2+ 1 169.072 -0.25
  185.1032 C7H13N4O2+ 1 185.1033 -0.55
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.0699 102548.5 22
  67.0543 18570.3 3
  68.0495 5990 1
  69.0084 12076.4 2
  69.0699 112326.2 24
  70.0289 6462.7 1
  82.0651 14975.8 3
  83.024 5327 1
  84.0808 28552.1 6
  96.0445 6183.4 1
  97.076 11004.2 2
  100.0505 4854.4 1
  101.0346 98101 21
  110.06 50066.4 10
  111.0679 57232.9 12
  112.0142 43840 9
  125.0709 48745.3 10
  127.0868 6844.6 1
  140.0818 7156.7 1
  141.0658 111386.2 23
  141.0898 7157.5 1
  143.0814 6210 1
  156.0893 101581.2 21
  157.1085 1213711.1 261
  168.0774 4767.5 1
  169.072 79826.1 17
  185.1032 4644245.8 999
//