ACCESSION: EA009014
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; 35%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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 0.41
  69.0083 1 C2HN2O+ 69.0083 -0.42
  69.0699 1 C5H9+ 69.0699 0.34
  70.0653 1 C4H8N+ 70.0651 2.49
  74.0059 1 C2H4NS+ 74.0059 0.45
  76.0216 1 C2H6NS+ 76.0215 0.44
  79.0542 1 C6H7+ 79.0542 0.3
  82.0651 1 C5H8N+ 82.0651 -0.07
  83.024 1 C3H3N2O+ 83.024 -0.11
  84.0192 1 C2H2N3O+ 84.0192 -0.45
  84.0808 1 C5H10N+ 84.0808 0.17
  86.9899 1 C3H3OS+ 86.9899 -0.14
  87.0011 1 C2H3N2S+ 87.0011 -0.18
  88.009 1 C2H4N2S+ 88.009 0.22
  89.0168 1 C2H5N2S+ 89.0168 -0.18
  89.042 1 C4H9S+ 89.0419 0.14
  94.0652 1 C6H8N+ 94.0651 0.47
  97.0648 1 C6H9O+ 97.0648 -0.32
  97.076 1 C5H9N2+ 97.076 -0.46
  99.0916 1 C5H11N2+ 99.0917 -0.45
  103.0576 1 C5H11S+ 103.0576 -0.17
  104.0165 1 C3H6NOS+ 104.0165 0.18
  104.0277 1 C2H6N3S+ 104.0277 -0.24
  109.0759 1 C6H9N2+ 109.076 -0.78
  110.06 1 C6H8NO+ 110.06 -0.18
  112.0758 1 C6H10NO+ 112.0757 0.71
  114.9961 1 C3H3N2OS+ 114.9961 0.26
  123.0555 1 C6H7N2O+ 123.0553 1.63
  124.0869 1 C6H10N3+ 124.0869 -0.27
  125.0709 1 C6H9N2O+ 125.0709 -0.63
  130.0685 1 C6H12NS+ 130.0685 0.02
  131.0274 1 C4H7N2OS+ 131.0274 0.15
  131.0385 1 C3H7N4S+ 131.0386 -0.56
  132.0226 1 C3H6N3OS+ 132.0226 0.01
  136.0869 1 C7H10N3+ 136.0869 0.05
  139.0866 1 C7H11N2O+ 139.0866 -0.21
  140.1056 1 C6H12N4+ 140.1056 -0.41
  142.0069 1 C4H4N3OS+ 142.007 -0.13
  143.0638 1 C6H11N2S+ 143.0637 0.24
  145.0543 1 C4H9N4S+ 145.0542 0.25
  150.0662 1 C7H8N3O+ 150.0662 0.08
  155.0512 1 C6H9N3S+ 155.0512 0.26
  155.0635 1 C7H11N2S+ 155.0637 -1.52
  157.043 1 C6H9N2OS+ 157.043 0.13
  159.0335 1 C4H7N4OS+ 159.0335 0.26
  167.0928 1 C7H11N4O+ 167.0927 0.14
  169.1083 1 C7H13N4O+ 169.1084 -0.69
  171.0587 1 C7H11N2OS+ 171.0587 0.06
  172.0665 1 C7H12N2OS+ 172.0665 0.08
  172.0782 1 C6H12N4S+ 172.0777 2.74
  183.0461 1 C7H9N3OS+ 183.0461 0.19
  186.0822 1 C8H14N2OS+ 186.0821 0.56
  187.1012 1 C7H15N4S+ 187.1012 0.25
  198.0695 1 C8H12N3OS+ 198.0696 -0.4
  200.0725 1 C7H12N4OS+ 200.0726 -0.82
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  57.0699 7112.9 2
  69.0083 18300.1 5
  69.0699 20003.3 5
  70.0653 6062.6 1
  74.0059 34182.2 9
  76.0216 39537.5 11
  79.0542 15154.9 4
  82.0651 28106.8 8
  83.024 32513.6 9
  84.0192 11897.5 3
  84.0808 166263.8 47
  86.9899 42600.1 12
  87.0011 61994.5 17
  88.009 24346.6 6
  89.0168 127220.4 36
  89.042 22959.5 6
  94.0652 5922.2 1
  97.0648 104927.9 30
  97.076 18969.4 5
  99.0916 12008.4 3
  103.0576 33199.5 9
  104.0165 22081.5 6
  104.0277 17910.4 5
  109.0759 11526.7 3
  110.06 15929.7 4
  112.0758 11861 3
  114.9961 407333.9 116
  123.0555 5926.4 1
  124.0869 13237.7 3
  125.0709 10266.8 2
  130.0685 108696.4 31
  131.0274 613762.4 175
  131.0385 37737.3 10
  132.0226 53763.5 15
  136.0869 14673.5 4
  139.0866 29913.1 8
  140.1056 50091 14
  142.0069 6593.6 1
  143.0638 15617.8 4
  145.0543 217259.8 62
  150.0662 15453.8 4
  155.0512 13305.1 3
  155.0635 8616 2
  157.043 53454.6 15
  159.0335 23458.1 6
  167.0928 78663 22
  169.1083 53149.8 15
  171.0587 237115.8 67
  172.0665 60562.4 17
  172.0782 5037.3 1
  183.0461 44759.3 12
  186.0822 1204358.6 345
  187.1012 3486589.3 999
  198.0695 19601.3 5
  200.0725 17362.6 4
