MassBank Record: EA009005



 Metribuzin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009005
RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-000i-3920000000-1cd9c1270ff1d2d09c55 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0698 C4H9+ 1 57.0699 -0.99 58.0399 CH4N3+ 1 58.04 -0.75 59.9903 CH2NS+ 1 59.9902 0.39 62.0059 CH4NS+ 1 62.0059 -0.27 69.0083 C2HN2O+ 1 69.0083 -1 69.0699 C5H9+ 1 69.0699 0.05 74.0059 C2H4NS+ 1 74.0059 -0.36 76.0215 C2H6NS+ 1 76.0215 -0.88 79.0544 C6H7+ 1 79.0542 2.19 82.0651 C5H8N+ 1 82.0651 -0.07 84.0808 C5H10N+ 1 84.0808 0.17 87.0011 C2H3N2S+ 1 87.0011 -1.1 88.0091 C2H4N2S+ 1 88.009 1.58 89.0168 C2H5N2S+ 1 89.0168 -0.06 97.0648 C6H9O+ 1 97.0648 0.4 99.0915 C5H11N2+ 1 99.0917 -1.97 104.0276 C2H6N3S+ 1 104.0277 -1.2 108.068 C6H8N2+ 1 108.0682 -1.66 110.06 C6H8NO+ 1 110.06 -0.64 114.9961 C3H3N2OS+ 1 114.9961 0.43 130.0689 C6H12NS+ 1 130.0685 3.33 131.0275 C4H7N2OS+ 1 131.0274 1.07 131.0386 C3H7N4S+ 1 131.0386 -0.1 139.0864 C7H11N2O+ 1 139.0866 -1.29 140.1058 C6H12N4+ 1 140.1056 1.01 143.0635 C6H11N2S+ 1 143.0637 -1.51 145.0541 C4H9N4S+ 1 145.0542 -0.78 153.0773 C6H9N4O+ 1 153.0771 1.32 155.0635 C7H11N2S+ 1 155.0637 -1.78 156.0591 C6H10N3S+ 1 156.059 0.48 157.0432 C6H9N2OS+ 1 157.043 1.46 171.0587 C7H11N2OS+ 1 171.0587 0.11 172.0777 C6H12N4S+ 1 172.0777 -0.34 183.0465 C7H9N3OS+ 1 183.0461 2.38 184.0539 C7H10N3OS+ 1 184.0539 0.11 186.0822 C8H14N2OS+ 1 186.0821 0.45 187.1012 C7H15N4S+ 1 187.1012 0.14 215.0954 C8H15N4OS+ 1 215.0961 -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 //