ACCESSION: MSBNK-Eawag-EA009007
RECORD_TITLE: Metribuzin; 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 90

CH$NAME: Metribuzin
CH$NAME: 1,2,4-Triazin-5(4H)-one, 4-amino-6-(1,1-dimethylethyl)-3-(methylthio)-
CH$NAME: 4-amino-6-tert-butyl-3-(methylthio)-1,2,4-triazin-5-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₄N₄OS
CH$EXACT_MASS: 214.0883
CH$SMILES: S(C)C(=NN=C1C(C)(C)C)N(N)C1=O
CH$IUPAC: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
CH$LINK: CAS 21087-64-9
CH$LINK: KEGG C14332
CH$LINK: PUBCHEM CID:30479
CH$LINK: INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28287
CH$LINK: COMPTOX DTXSID6024204

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 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 215.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961
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$SPLASH: splash10-0ac0-9300000000-ff095b41d66bc7c1c9b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.12
  58.0399 CH4N3+ 1 58.04 -0.58
  59.9902 CH2NS+ 1 59.9902 -0.77
  60.9978 CH3NS+ 1 60.9981 -4.78
  62.0059 CH4NS+ 1 62.0059 -0.75
  68.0493 C4H6N+ 1 68.0495 -1.99
  69.0083 C2HN2O+ 1 69.0083 -0.28
  69.0699 C5H9+ 1 69.0699 -0.1
  70.0651 C4H8N+ 1 70.0651 -0.65
  74.0059 C2H4NS+ 1 74.0059 -0.09
  76.0214 C2H6NS+ 1 76.0215 -2.19
  82.065 C5H8N+ 1 82.0651 -1.04
  84.0808 C5H10N+ 1 84.0808 0.17
  87.001 C2H3N2S+ 1 87.0011 -1.33
  89.0167 C2H5N2S+ 1 89.0168 -1.19
  95.06 C5H7N2+ 1 95.0604 -3.94
  123.0554 C6H7N2O+ 1 123.0553 1.22
  125.0824 C5H9N4+ 1 125.0822 2.06
  130.0306 C3H6N4S+ 1 130.0308 -1.45
  131.0386 C3H7N4S+ 1 131.0386 0.43
  145.0545 C4H9N4S+ 1 145.0542 1.77
  156.0589 C6H10N3S+ 1 156.059 -0.74
  171.0591 C7H11N2OS+ 1 171.0587 2.45
  184.054 C7H10N3OS+ 1 184.0539 0.6
  187.1012 C7H15N4S+ 1 187.1012 0.3
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57.0699 108192 170
  58.0399 231714 364
  59.9902 262300.8 412
  60.9978 25156.1 39
  62.0059 137865.2 216
  68.0493 61030.2 95
  69.0083 26310.4 41
  69.0699 27893.5 43
  70.0651 18732.5 29
  74.0059 635671.9 999
  76.0214 19944.7 31
  82.065 32690 51
  84.0808 184882.9 290
  87.001 19060.4 29
  89.0167 55751.7 87
  95.06 19254 30
  123.0554 15224.8 23
  125.0824 19087.3 29
  130.0306 36674.2 57
  131.0386 197301 310
  145.0545 34597.4 54
  156.0589 154696.9 243
  171.0591 80926.2 127
  184.054 26637.1 41
  187.1012 94283.7 148
//