MassBank Record: EA009010



 Metribuzin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009010
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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 45 % (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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-014r-1690000000-bcbf3eb304d075b63939 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0698 C4H9+ 1 57.0699 -0.82 58.0399 CH4N3+ 1 58.04 -0.92 59.9903 CH2NS+ 1 59.9902 0.23 62.0059 CH4NS+ 1 62.0059 -0.43 69.0083 C2HN2O+ 1 69.0083 0.16 69.0699 C5H9+ 1 69.0699 -0.24 74.0058 C2H4NS+ 1 74.0059 -0.76 76.0216 C2H6NS+ 1 76.0215 0.44 79.0539 C6H7+ 1 79.0542 -4.01 82.0652 C5H8N+ 1 82.0651 0.3 84.0192 C2H2N3O+ 1 84.0192 -0.22 84.0808 C5H10N+ 1 84.0808 0.05 86.99 C3H3OS+ 1 86.9899 1.13 87.0011 C2H3N2S+ 1 87.0011 -0.18 89.0168 C2H5N2S+ 1 89.0168 0.16 89.0419 C4H9S+ 1 89.0419 -0.42 97.0648 C6H9O+ 1 97.0648 0.4 99.0917 C5H11N2+ 1 99.0917 0.46 103.0579 C5H11S+ 1 103.0576 2.93 104.0276 C2H6N3S+ 1 104.0277 -0.43 110.0602 C6H8NO+ 1 110.06 1.54 114.9961 C3H3N2OS+ 1 114.9961 0.26 130.0685 C6H12NS+ 1 130.0685 0.33 131.0274 C4H7N2OS+ 1 131.0274 0.3 131.0386 C3H7N4S+ 1 131.0386 0.12 139.0864 C7H11N2O+ 1 139.0866 -1.58 140.1054 C6H12N4+ 1 140.1056 -1.41 145.0542 C4H9N4S+ 1 145.0542 0.04 155.0514 C6H9N3S+ 1 155.0512 1.55 155.0636 C7H11N2S+ 1 155.0637 -1.13 157.043 C6H9N2OS+ 1 157.043 -0.32 159.0333 C4H7N4OS+ 1 159.0335 -1.37 167.0926 C7H11N4O+ 1 167.0927 -0.58 171.0588 C7H11N2OS+ 1 171.0587 0.64 172.0669 C7H12N2OS+ 1 172.0665 2.41 183.0462 C7H9N3OS+ 1 183.0461 0.91 184.0539 C7H10N3OS+ 1 184.0539 0.22 186.0822 C8H14N2OS+ 1 186.0821 0.24 187.1013 C7H15N4S+ 1 187.1012 0.35 200.072 C7H12N4OS+ 1 200.0726 -2.97 215.0962 C8H15N4OS+ 1 215.0961 0.29 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 57.0698 76522.2 11 58.0399 87902.5 13 59.9903 12577.2 1 62.0059 37375 5 69.0083 25560.6 3 69.0699 63829.4 9 74.0058 77793.7 11 76.0216 30383.3 4 79.0539 11788.3 1 82.0652 64069.9 9 84.0192 12452.4 1 84.0808 238145 35 86.99 9697.7 1 87.0011 25927.5 3 89.0168 128287.3 19 89.0419 10975.4 1 97.0648 69363.6 10 99.0917 23480.3 3 103.0579 9161.4 1 104.0276 24068.1 3 110.0602 15323.9 2 114.9961 130272.9 19 130.0685 24870.8 3 131.0274 69356.5 10 131.0386 126729.3 18 139.0864 15359.7 2 140.1054 14036.3 2 145.0542 101801.6 15 155.0514 10764.5 1 155.0636 17855.5 2 157.043 28422.6 4 159.0333 10408 1 167.0926 20585 3 171.0588 172182.1 25 172.0669 15957 2 183.0462 17044.3 2 184.0539 29411 4 186.0822 250036.6 37 187.1013 3724031.5 553 200.072 20967.8 3 215.0962 6719872.1 999 //