ACCESSION: EA009007
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$FORMULA: C8H14N4O1S1
CH$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$LINK: CHEMSPIDER 28287
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0699 1 C4H9+ 57.0699 -0.12
  58.0399 1 CH4N3+ 58.04 -0.58
  59.9902 1 CH2NS+ 59.9902 -0.77
  60.9978 1 CH3NS+ 60.9981 -4.78
  62.0059 1 CH4NS+ 62.0059 -0.75
  68.0493 1 C4H6N+ 68.0495 -1.99
  69.0083 1 C2HN2O+ 69.0083 -0.28
  69.0699 1 C5H9+ 69.0699 -0.1
  70.0651 1 C4H8N+ 70.0651 -0.65
  74.0059 1 C2H4NS+ 74.0059 -0.09
  76.0214 1 C2H6NS+ 76.0215 -2.19
  82.065 1 C5H8N+ 82.0651 -1.04
  84.0808 1 C5H10N+ 84.0808 0.17
  87.001 1 C2H3N2S+ 87.0011 -1.33
  89.0167 1 C2H5N2S+ 89.0168 -1.19
  95.06 1 C5H7N2+ 95.0604 -3.94
  123.0554 1 C6H7N2O+ 123.0553 1.22
  125.0824 1 C5H9N4+ 125.0822 2.06
  130.0306 1 C3H6N4S+ 130.0308 -1.45
  131.0386 1 C3H7N4S+ 131.0386 0.43
  145.0545 1 C4H9N4S+ 145.0542 1.77
  156.0589 1 C6H10N3S+ 156.059 -0.74
  171.0591 1 C7H11N2OS+ 171.0587 2.45
  184.054 1 C7H10N3OS+ 184.0539 0.6
  187.1012 1 C7H15N4S+ 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
