ACCESSION: MSBNK-Eawag-EA009301
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-ad632eed46c97ff17eab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.17
  65.0385 C5H5+ 1 65.0386 -1.18
  67.0542 C5H7+ 1 67.0542 -0.25
  68.0494 C4H6N+ 1 68.0495 -0.67
  69.0699 C5H9+ 1 69.0699 -0.39
  70.0287 C3H4NO+ 1 70.0287 -1
  70.0651 C4H8N+ 1 70.0651 -0.65
  82.0651 C5H8N+ 1 82.0651 0.05
  83.0238 C3H3N2O+ 1 83.024 -2.04
  84.0807 C5H10N+ 1 84.0808 -0.9
  85.0886 C5H11N+ 1 85.0886 0.46
  95.0604 C5H7N2+ 1 95.0604 0.06
  96.0445 C5H6NO+ 1 96.0444 1.25
  97.076 C5H9N2+ 1 97.076 -0.15
  99.0917 C5H11N2+ 1 99.0917 0.56
  100.0503 C3H6N3O+ 1 100.0505 -1.98
  101.0345 C3H5N2O2+ 1 101.0346 -0.04
  110.0599 C6H8NO+ 1 110.06 -1.37
  111.0678 C6H9NO+ 1 111.0679 -1.04
  112.0141 C3H2N3O2+ 1 112.0142 -0.65
  115.0615 C3H7N4O+ 1 115.0614 0.28
  125.0709 C6H9N2O+ 1 125.0709 -0.63
  127.0866 C6H11N2O+ 1 127.0866 -0.15
  141.0658 C6H9N2O2+ 1 141.0659 -0.45
  142.0735 C6H10N2O2+ 1 142.0737 -1.61
  143.0815 C6H11N2O2+ 1 143.0815 -0.24
  156.0892 C7H12N2O2+ 1 156.0893 -0.76
  157.1084 C6H13N4O+ 1 157.1084 -0.17
  168.0765 C7H10N3O2+ 1 168.0768 -1.45
  169.0719 C6H9N4O2+ 1 169.072 -0.84
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  57.0698 98718.4 21
  65.0385 7595 1
  67.0542 69344.8 15
  68.0494 23852.1 5
  69.0699 393203.8 87
  70.0287 17204.3 3
  70.0651 31225.2 6
  82.0651 16675.7 3
  83.0238 38623.4 8
  84.0807 110306.3 24
  85.0886 23374.6 5
  95.0604 14391.6 3
  96.0445 25076.3 5
  97.076 46793.4 10
  99.0917 32915.5 7
  100.0503 28513.5 6
  101.0345 1706765.4 378
  110.0599 158204.2 35
  111.0678 79441.7 17
  112.0141 99396.7 22
  115.0615 22402.4 4
  125.0709 504316.6 111
  127.0866 23190.8 5
  141.0658 1335611.4 296
  142.0735 21573 4
  143.0815 26650.3 5
  156.0892 688981.9 152
  157.1084 4501255.8 999
  168.0765 11622.9 2
  169.0719 667009.6 148
//