ACCESSION: EA009010
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; 45%; R=15000; [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 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$CHROMATOGRAPHY: RETENTION_TIME 6.9 min
AC$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)}
  57.0698 1 C4H9+ 57.0699 -0.82
  58.0399 1 CH4N3+ 58.04 -0.92
  59.9903 1 CH2NS+ 59.9902 0.23
  62.0059 1 CH4NS+ 62.0059 -0.43
  69.0083 1 C2HN2O+ 69.0083 0.16
  69.0699 1 C5H9+ 69.0699 -0.24
  74.0058 1 C2H4NS+ 74.0059 -0.76
  76.0216 1 C2H6NS+ 76.0215 0.44
  79.0539 1 C6H7+ 79.0542 -4.01
  82.0652 1 C5H8N+ 82.0651 0.3
  84.0192 1 C2H2N3O+ 84.0192 -0.22
  84.0808 1 C5H10N+ 84.0808 0.05
  86.99 1 C3H3OS+ 86.9899 1.13
  87.0011 1 C2H3N2S+ 87.0011 -0.18
  89.0168 1 C2H5N2S+ 89.0168 0.16
  89.0419 1 C4H9S+ 89.0419 -0.42
  97.0648 1 C6H9O+ 97.0648 0.4
  99.0917 1 C5H11N2+ 99.0917 0.46
  103.0579 1 C5H11S+ 103.0576 2.93
  104.0276 1 C2H6N3S+ 104.0277 -0.43
  110.0602 1 C6H8NO+ 110.06 1.54
  114.9961 1 C3H3N2OS+ 114.9961 0.26
  130.0685 1 C6H12NS+ 130.0685 0.33
  131.0274 1 C4H7N2OS+ 131.0274 0.3
  131.0386 1 C3H7N4S+ 131.0386 0.12
  139.0864 1 C7H11N2O+ 139.0866 -1.58
  140.1054 1 C6H12N4+ 140.1056 -1.41
  145.0542 1 C4H9N4S+ 145.0542 0.04
  155.0514 1 C6H9N3S+ 155.0512 1.55
  155.0636 1 C7H11N2S+ 155.0637 -1.13
  157.043 1 C6H9N2OS+ 157.043 -0.32
  159.0333 1 C4H7N4OS+ 159.0335 -1.37
  167.0926 1 C7H11N4O+ 167.0927 -0.58
  171.0588 1 C7H11N2OS+ 171.0587 0.64
  172.0669 1 C7H12N2OS+ 172.0665 2.41
  183.0462 1 C7H9N3OS+ 183.0461 0.91
  184.0539 1 C7H10N3OS+ 184.0539 0.22
  186.0822 1 C8H14N2OS+ 186.0821 0.24
  187.1013 1 C7H15N4S+ 187.1012 0.35
  200.072 1 C7H12N4OS+ 200.0726 -2.97
  215.0962 1 C8H15N4OS+ 215.0961 0.29
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  57.0698 76522.2 11
  58.0399 87902.5 13
  59.9903 12577.2 1
  62.0059 37375 5
  69.0083 25560.6 3
  69.0699 63829.4 9
  74.0058 77793.7 11
  76.0216 30383.3 4
  79.0539 11788.3 1
  82.0652 64069.9 9
  84.0192 12452.4 1
  84.0808 238145 35
  86.99 9697.7 1
  87.0011 25927.5 3
  89.0168 128287.3 19
  89.0419 10975.4 1
  97.0648 69363.6 10
  99.0917 23480.3 3
  103.0579 9161.4 1
  104.0276 24068.1 3
  110.0602 15323.9 2
  114.9961 130272.9 19
  130.0685 24870.8 3
  131.0274 69356.5 10
  131.0386 126729.3 18
  139.0864 15359.7 2
  140.1054 14036.3 2
  145.0542 101801.6 15
  155.0514 10764.5 1
  155.0636 17855.5 2
  157.043 28422.6 4
  159.0333 10408 1
  167.0926 20585 3
  171.0588 172182.1 25
  172.0669 15957 2
  183.0462 17044.3 2
  184.0539 29411 4
  186.0822 250036.6 37
  187.1013 3724031.5 553
  200.072 20967.8 3
  215.0962 6719872.1 999
