ACCESSION: EA009011
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; 60%; 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 60 % (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 -0.75
  59.9902 1 CH2NS+ 59.9902 -0.77
  60.9981 1 CH3NS+ 60.9981 -0.19
  62.0059 1 CH4NS+ 62.0059 -0.59
  69.0083 1 C2HN2O+ 69.0083 -0.42
  69.0699 1 C5H9+ 69.0699 -0.24
  70.065 1 C4H8N+ 70.0651 -1.22
  74.0059 1 C2H4NS+ 74.0059 0.18
  76.0215 1 C2H6NS+ 76.0215 -0.61
  82.0652 1 C5H8N+ 82.0651 0.42
  84.0808 1 C5H10N+ 84.0808 0.29
  87.0011 1 C2H3N2S+ 87.0011 0.05
  88.0089 1 C2H4N2S+ 88.009 -0.92
  89.0168 1 C2H5N2S+ 89.0168 0.05
  97.0648 1 C6H9O+ 97.0648 -0.12
  99.0917 1 C5H11N2+ 99.0917 0.56
  104.0277 1 C2H6N3S+ 104.0277 0.05
  108.0681 1 C6H8N2+ 108.0682 -1.11
  110.0601 1 C6H8NO+ 110.06 0.54
  114.9961 1 C3H3N2OS+ 114.9961 0
  127.0866 1 C6H11N2O+ 127.0866 0.4
  130.0686 1 C6H12NS+ 130.0685 0.72
  131.0278 1 C4H7N2OS+ 131.0274 3.05
  131.0386 1 C3H7N4S+ 131.0386 0.12
  139.0863 1 C7H11N2O+ 139.0866 -2.44
  140.1059 1 C6H12N4+ 140.1056 1.51
  145.0543 1 C4H9N4S+ 145.0542 0.18
  153.0772 1 C6H9N4O+ 153.0771 0.93
  155.0635 1 C7H11N2S+ 155.0637 -1.58
  156.059 1 C6H10N3S+ 156.059 0.23
  157.0429 1 C6H9N2OS+ 157.043 -0.77
  159.0339 1 C4H7N4OS+ 159.0335 2.4
  171.0587 1 C7H11N2OS+ 171.0587 0.06
  172.0777 1 C6H12N4S+ 172.0777 -0.05
  183.0461 1 C7H9N3OS+ 183.0461 0.3
  184.0539 1 C7H10N3OS+ 184.0539 0
  186.0821 1 C8H14N2OS+ 186.0821 -0.35
  187.1012 1 C7H15N4S+ 187.1012 0.19
  215.0963 1 C8H15N4OS+ 215.0961 0.7
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  57.0698 101761.8 37
  58.0399 206293 75
  59.9902 83675.6 30
  60.9981 16591.7 6
  62.0059 109429.1 40
  69.0083 33469.5 12
  69.0699 60833.4 22
  70.065 10369.2 3
  74.0059 216549.2 79
  76.0215 66301.1 24
  82.0652 82691.8 30
  84.0808 322361.7 117
  87.0011 41907.1 15
  88.0089 10917.1 3
  89.0168 152959.1 55
  97.0648 54681.7 19
  99.0917 26252.5 9
  104.0277 33459.3 12
  108.0681 12236.8 4
  110.0601 27993.2 10
  114.9961 92214 33
  127.0866 23261.6 8
  130.0686 12220.8 4
  131.0278 32402.7 11
  131.0386 445612.2 162
  139.0863 13320.1 4
  140.1059 16696.7 6
  145.0543 123109.9 45
  153.0772 11430 4
  155.0635 20239.3 7
  156.059 38711.8 14
  157.0429 17845.3 6
  159.0339 11334.3 4
  171.0587 240873.7 88
  172.0777 58588.6 21
  183.0461 20466.6 7
  184.0539 85379.8 31
  186.0821 95690.9 34
  187.1012 2732577.4 999
  215.0963 1284253.2 469
