ACCESSION: MSBNK-Eawag-EA009306
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-6900000000-2fd8bc28081a3c916f8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.64
  59.0241 CH3N2O+ 1 59.024 1.88
  65.0385 C5H5+ 1 65.0386 -1.18
  67.0542 C5H7+ 1 67.0542 -0.25
  68.0495 C4H6N+ 1 68.0495 0.36
  69.0084 C2HN2O+ 1 69.0083 0.3
  69.0699 C5H9+ 1 69.0699 -0.1
  70.0287 C3H4NO+ 1 70.0287 -0.43
  70.0413 C4H6O+ 1 70.0413 -0.8
  70.0653 C4H8N+ 1 70.0651 2.2
  78.0339 C5H4N+ 1 78.0338 0.83
  82.0651 C5H8N+ 1 82.0651 -0.31
  83.0238 C3H3N2O+ 1 83.024 -2.76
  83.0605 C4H7N2+ 1 83.0604 1.03
  83.073 C5H9N+ 1 83.073 0.23
  84.0446 C4H6NO+ 1 84.0444 2.14
  84.0808 C5H10N+ 1 84.0808 0.29
  96.0444 C5H6NO+ 1 96.0444 -0.11
  97.0763 C5H9N2+ 1 97.076 2.32
  100.0507 C3H6N3O+ 1 100.0505 1.72
  101.0348 C3H5N2O2+ 1 101.0346 2.04
  101.0456 C2H5N4O+ 1 101.0458 -1.56
  110.06 C6H8NO+ 1 110.06 -0.46
  111.0678 C6H9NO+ 1 111.0679 -0.32
  112.0141 C3H2N3O2+ 1 112.0142 -0.74
  114.0423 C4H6N2O2+ 1 114.0424 -0.87
  124.0505 C5H6N3O+ 1 124.0505 -0.39
  125.0715 C6H9N2O+ 1 125.0709 4.48
  126.0659 C5H8N3O+ 1 126.0662 -2.52
  141.0658 C6H9N2O2+ 1 141.0659 -0.1
  143.0818 C6H11N2O2+ 1 143.0815 1.86
  156.0889 C7H12N2O2+ 1 156.0893 -2.49
  157.1082 C6H13N4O+ 1 157.1084 -1.38
  169.0716 C6H9N4O2+ 1 169.072 -2.67
  185.1033 C7H13N4O2+ 1 185.1033 -0.23
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  57.0698 234904.3 868
  59.0241 10696.9 39
  65.0385 12556 46
  67.0542 51001.2 188
  68.0495 31433.4 116
  69.0084 52332.3 193
  69.0699 88221.9 326
  70.0287 15234.7 56
  70.0413 11234.4 41
  70.0653 5984.2 22
  78.0339 4992.3 18
  82.0651 29083.9 107
  83.0238 10569 39
  83.0605 9388 34
  83.073 25402.3 93
  84.0446 7072.6 26
  84.0808 38276.8 141
  96.0444 87870.8 324
  97.0763 18360 67
  100.0507 7845.6 29
  101.0348 26049.3 96
  101.0456 19400.2 71
  110.06 84798.3 313
  111.0678 156105.9 577
  112.0141 20343.6 75
  114.0423 26442.4 97
  124.0505 6732.9 24
  125.0715 13669 50
  126.0659 12398.7 45
  141.0658 122981.3 454
  143.0818 6336.7 23
  156.0889 32306.6 119
  157.1082 270176 999
  169.0716 20999.8 77
  185.1033 175643.4 649
//