ACCESSION: EA009001
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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)}
  69.0084 1 C2HN2O+ 69.0083 0.59
  69.0696 1 C5H9+ 69.0699 -3.72
  74.006 1 C2H4NS+ 74.0059 0.86
  76.0216 1 C2H6NS+ 76.0215 0.7
  79.054 1 C6H7+ 79.0542 -3.25
  82.0653 1 C5H8N+ 82.0651 2.61
  83.0239 1 C3H3N2O+ 83.024 -0.71
  84.0195 1 C2H2N3O+ 84.0192 2.52
  84.0808 1 C5H10N+ 84.0808 -0.07
  86.9899 1 C3H3OS+ 86.9899 0.21
  87.0011 1 C2H3N2S+ 87.0011 -0.52
  88.0091 1 C2H4N2S+ 88.009 1.93
  89.0168 1 C2H5N2S+ 89.0168 0.05
  89.0419 1 C4H9S+ 89.0419 -0.54
  94.0653 1 C6H8N+ 94.0651 1.64
  95.0606 1 C5H7N2+ 95.0604 2.06
  97.0648 1 C6H9O+ 97.0648 -0.32
  97.0758 1 C5H9N2+ 97.076 -2.21
  99.0918 1 C5H11N2+ 99.0917 0.96
  103.0576 1 C5H11S+ 103.0576 -0.46
  104.0163 1 C3H6NOS+ 104.0165 -1.17
  104.0278 1 C2H6N3S+ 104.0277 1.11
  109.0758 1 C6H9N2+ 109.076 -1.79
  112.0756 1 C6H10NO+ 112.0757 -1.16
  114.996 1 C3H3N2OS+ 114.9961 -0.09
  124.0869 1 C6H10N3+ 124.0869 -0.19
  125.0712 1 C6H9N2O+ 125.0709 2.4
  130.0684 1 C6H12NS+ 130.0685 -0.44
  131.0274 1 C4H7N2OS+ 131.0274 -0.08
  131.0388 1 C3H7N4S+ 131.0386 1.88
  132.0226 1 C3H6N3OS+ 132.0226 -0.07
  136.0875 1 C7H10N3+ 136.0869 4.01
  139.0868 1 C7H11N2O+ 139.0866 1.3
  140.1056 1 C6H12N4+ 140.1056 -0.48
  142.007 1 C4H4N3OS+ 142.007 0.22
  145.0543 1 C4H9N4S+ 145.0542 0.25
  150.0661 1 C7H8N3O+ 150.0662 -0.66
  155.0505 1 C6H9N3S+ 155.0512 -4.64
  155.0639 1 C7H11N2S+ 155.0637 0.67
  157.0432 1 C6H9N2OS+ 157.043 1.02
  159.0329 1 C4H7N4OS+ 159.0335 -3.95
  167.0925 1 C7H11N4O+ 167.0927 -1.12
  169.1086 1 C7H13N4O+ 169.1084 0.96
  171.0586 1 C7H11N2OS+ 171.0587 -0.41
  172.0666 1 C7H12N2OS+ 172.0665 0.55
  183.0461 1 C7H9N3OS+ 183.0461 -0.02
  186.0822 1 C8H14N2OS+ 186.0821 0.24
  187.1012 1 C7H15N4S+ 187.1012 0.14
  198.0693 1 C8H12N3OS+ 198.0696 -1.16
  200.0731 1 C7H12N4OS+ 200.0726 2.23
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  69.0084 30008.6 5
  69.0696 49176.5 8
  74.006 72996.6 13
  76.0216 52115.3 9
  79.054 28485.2 5
  82.0653 45072.8 8
  83.0239 52849.3 9
  84.0195 27056.3 4
  84.0808 270589.4 49
  86.9899 70927.2 12
  87.0011 92001.9 16
  88.0091 25913.8 4
  89.0168 229207.1 41
  89.0419 54822.3 10
  94.0653 16386.5 2
  95.0606 17463.1 3
  97.0648 181140.8 33
  97.0758 26565 4
  99.0918 26587.7 4
  103.0576 52289.4 9
  104.0163 43080.7 7
  104.0278 22276.7 4
  109.0758 27323.3 4
  112.0756 23543.7 4
  114.996 614658.3 112
  124.0869 34290 6
  125.0712 27885.7 5
  130.0684 171567.3 31
  131.0274 1046518.6 191
  131.0388 60843.3 11
  132.0226 75866.9 13
  136.0875 24741.3 4
  139.0868 42781.8 7
  140.1056 86540.1 15
  142.007 14590 2
  145.0543 337873 61
  150.0661 26461 4
  155.0505 18237.9 3
  155.0639 19443.8 3
  157.0432 83788.4 15
  159.0329 37609.5 6
  167.0925 136904.4 25
  169.1086 79094.8 14
  171.0586 394841.4 72
  172.0666 117992 21
  183.0461 50314.8 9
  186.0822 1945051.1 355
  187.1012 5465236.6 999
  198.0693 30699.3 5
  200.0731 20237.9 3
