ACCESSION: EA009005
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (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)}
  57.0698 1 C4H9+ 57.0699 -0.99
  58.0399 1 CH4N3+ 58.04 -0.75
  59.9903 1 CH2NS+ 59.9902 0.39
  62.0059 1 CH4NS+ 62.0059 -0.27
  69.0083 1 C2HN2O+ 69.0083 -1
  69.0699 1 C5H9+ 69.0699 0.05
  74.0059 1 C2H4NS+ 74.0059 -0.36
  76.0215 1 C2H6NS+ 76.0215 -0.88
  79.0544 1 C6H7+ 79.0542 2.19
  82.0651 1 C5H8N+ 82.0651 -0.07
  84.0808 1 C5H10N+ 84.0808 0.17
  87.0011 1 C2H3N2S+ 87.0011 -1.1
  88.0091 1 C2H4N2S+ 88.009 1.58
  89.0168 1 C2H5N2S+ 89.0168 -0.06
  97.0648 1 C6H9O+ 97.0648 0.4
  99.0915 1 C5H11N2+ 99.0917 -1.97
  104.0276 1 C2H6N3S+ 104.0277 -1.2
  108.068 1 C6H8N2+ 108.0682 -1.66
  110.06 1 C6H8NO+ 110.06 -0.64
  114.9961 1 C3H3N2OS+ 114.9961 0.43
  130.0689 1 C6H12NS+ 130.0685 3.33
  131.0275 1 C4H7N2OS+ 131.0274 1.07
  131.0386 1 C3H7N4S+ 131.0386 -0.1
  139.0864 1 C7H11N2O+ 139.0866 -1.29
  140.1058 1 C6H12N4+ 140.1056 1.01
  143.0635 1 C6H11N2S+ 143.0637 -1.51
  145.0541 1 C4H9N4S+ 145.0542 -0.78
  153.0773 1 C6H9N4O+ 153.0771 1.32
  155.0635 1 C7H11N2S+ 155.0637 -1.78
  156.0591 1 C6H10N3S+ 156.059 0.48
  157.0432 1 C6H9N2OS+ 157.043 1.46
  171.0587 1 C7H11N2OS+ 171.0587 0.11
  172.0777 1 C6H12N4S+ 172.0777 -0.34
  183.0465 1 C7H9N3OS+ 183.0461 2.38
  184.0539 1 C7H10N3OS+ 184.0539 0.11
  186.0822 1 C8H14N2OS+ 186.0821 0.45
  187.1012 1 C7H15N4S+ 187.1012 0.14
  215.0954 1 C8H15N4OS+ 215.0961 -3.06
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  57.0698 124654.8 36
  58.0399 300564.7 88
  59.9903 101659.8 29
  62.0059 116620.4 34
  69.0083 33991.6 10
  69.0699 57574.8 16
  74.0059 285184.9 83
  76.0215 83882 24
  79.0544 13044.6 3
  82.0651 88477 26
  84.0808 440906.7 129
  87.0011 51242.9 15
  88.0091 19534.7 5
  89.0168 156080.6 45
  97.0648 66708.9 19
  99.0915 33295.1 9
  104.0276 34878.8 10
  108.068 13288.8 3
  110.06 28002.1 8
  114.9961 87088.6 25
  130.0689 15334 4
  131.0275 32221.7 9
  131.0386 517851.9 152
  139.0864 24906.1 7
  140.1058 19866.3 5
  143.0635 26355.3 7
  145.0541 150707.4 44
  153.0773 26121.2 7
  155.0635 28631.2 8
  156.0591 49642.2 14
  157.0432 32313.8 9
  171.0587 270311.8 79
  172.0777 70834.2 20
  183.0465 38087 11
  184.0539 103897 30
  186.0822 149222.8 43
  187.1012 3392608.4 999
  215.0954 1203372.4 354
