ACCESSION: EA009012
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  57.0699 1 C4H9+ 57.0699 -0.12
  58.04 1 CH4N3+ 58.04 -0.06
  59.9902 1 CH2NS+ 59.9902 -0.11
  60.998 1 CH3NS+ 60.9981 -0.35
  62.0059 1 CH4NS+ 62.0059 0.06
  68.0495 1 C4H6N+ 68.0495 0.8
  69.0084 1 C2HN2O+ 69.0083 0.74
  69.0699 1 C5H9+ 69.0699 0.63
  74.006 1 C2H4NS+ 74.0059 0.86
  76.0217 1 C2H6NS+ 76.0215 1.62
  82.0652 1 C5H8N+ 82.0651 0.78
  84.0808 1 C5H10N+ 84.0808 0.88
  87.0012 1 C2H3N2S+ 87.0011 0.4
  88.0089 1 C2H4N2S+ 88.009 -1.26
  89.0168 1 C2H5N2S+ 89.0168 0.39
  94.0652 1 C6H8N+ 94.0651 0.68
  95.0604 1 C5H7N2+ 95.0604 0.37
  97.0649 1 C6H9O+ 97.0648 0.6
  104.0276 1 C2H6N3S+ 104.0277 -1.2
  108.0683 1 C6H8N2+ 108.0682 1.02
  109.0758 1 C6H9N2+ 109.076 -1.97
  114.9962 1 C3H3N2OS+ 114.9961 0.96
  125.0709 1 C6H9N2O+ 125.0709 -0.39
  125.0823 1 C5H9N4+ 125.0822 1.18
  130.0309 1 C3H6N4S+ 130.0308 1.09
  131.0387 1 C3H7N4S+ 131.0386 0.81
  140.0403 1 C6H8N2S+ 140.0403 0.35
  145.0544 1 C4H9N4S+ 145.0542 1.28
  153.0775 1 C6H9N4O+ 153.0771 2.63
  155.064 1 C7H11N2S+ 155.0637 1.7
  156.0591 1 C6H10N3S+ 156.059 0.93
  157.0432 1 C6H9N2OS+ 157.043 0.95
  171.0588 1 C7H11N2OS+ 171.0587 0.7
  172.0779 1 C6H12N4S+ 172.0777 0.76
  183.0463 1 C7H9N3OS+ 183.0461 1.4
  184.0539 1 C7H10N3OS+ 184.0539 0.11
  186.0823 1 C8H14N2OS+ 186.0821 1.15
  187.1013 1 C7H15N4S+ 187.1012 0.41
  215.0962 1 C8H15N4OS+ 215.0961 0.56
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  57.0699 87660.1 132
  58.04 265366.7 401
  59.9902 161148.6 243
  60.998 15517.7 23
  62.0059 113632.1 172
  68.0495 23976.2 36
  69.0084 12918.7 19
  69.0699 42080.3 63
  74.006 399823.4 605
  76.0217 23674.8 35
  82.0652 57085.8 86
  84.0808 267278 404
  87.0012 23401 35
  88.0089 9746.8 14
  89.0168 82630.8 125
  94.0652 8701.5 13
  95.0604 9980.2 15
  97.0649 21959.5 33
  104.0276 11430.8 17
  108.0683 26259.5 39
  109.0758 11723.9 17
  114.9962 27260.7 41
  125.0709 9586.5 14
  125.0823 13838.8 20
  130.0309 30778.5 46
  131.0387 302360.7 457
  140.0403 11943.3 18
  145.0544 64094.9 97
  153.0775 16934.6 25
  155.064 12879.6 19
  156.0591 97705.8 147
  157.0432 15811.3 23
  171.0588 142107.4 215
  172.0779 38177.8 57
  183.0463 11662.7 17
  184.0539 65377 98
  186.0823 8190.7 12
  187.1013 659911.8 999
  215.0962 81980.5 124
