MassBank Record: EA009311



 Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009311
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 60%; 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 93

CH$NAME: Metribuzin-diketo CH$NAME: 4-amino-6-tert-butyl-2H-1,2,4-triazine-3,5-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H12N4O2 CH$EXACT_MASS: 184.0960 CH$SMILES: O=C(NN=C1C(C)(C)C)N(N)C1=O CH$IUPAC: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13) CH$LINK: CAS 56507-37-0 CH$LINK: PUBCHEM CID:41909 CH$LINK: INCHIKEY AHBXXEZLRFCZSF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 38241
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 185.1036 MS$FOCUSED_ION: PRECURSOR_M/Z 185.1033 MS$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$SPLASH: splash10-052r-1900000000-537ee3525afe4949ba09 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0698 C4H9+ 1 57.0699 -0.64 58.0651 C3H8N+ 1 58.0651 -0.79 65.0386 C5H5+ 1 65.0386 -0.25 67.0542 C5H7+ 1 67.0542 -0.84 68.0495 C4H6N+ 1 68.0495 0.06 69.0083 C2HN2O+ 1 69.0083 -0.42 69.0699 C5H9+ 1 69.0699 -0.24 70.0287 C3H4NO+ 1 70.0287 -0.57 70.0651 C4H8N+ 1 70.0651 0.06 74.0349 CH4N3O+ 1 74.0349 -0.11 82.0651 C5H8N+ 1 82.0651 -0.56 83.024 C3H3N2O+ 1 83.024 0.01 83.0601 C4H7N2+ 1 83.0604 -2.95 83.0729 C5H9N+ 1 83.073 -0.97 84.0445 C4H6NO+ 1 84.0444 1.66 84.0807 C5H10N+ 1 84.0808 -0.66 85.0885 C5H11N+ 1 85.0886 -0.6 95.0606 C5H7N2+ 1 95.0604 2.69 96.0443 C5H6NO+ 1 96.0444 -0.52 97.076 C5H9N2+ 1 97.076 -0.46 99.0916 C5H11N2+ 1 99.0917 -0.55 100.0506 C3H6N3O+ 1 100.0505 0.32 101.0345 C3H5N2O2+ 1 101.0346 -0.63 101.0458 C2H5N4O+ 1 101.0458 -0.17 110.06 C6H8NO+ 1 110.06 -0.46 111.0678 C6H9NO+ 1 111.0679 -0.5 112.0141 C3H2N3O2+ 1 112.0142 -0.83 114.0423 C4H6N2O2+ 1 114.0424 -0.95 124.0505 C5H6N3O+ 1 124.0505 -0.15 125.0708 C6H9N2O+ 1 125.0709 -1.03 126.0661 C5H8N3O+ 1 126.0662 -0.86 127.0868 C6H11N2O+ 1 127.0866 1.66 140.0818 C6H10N3O+ 1 140.0818 -0.13 141.0657 C6H9N2O2+ 1 141.0659 -0.88 141.0895 C6H11N3O+ 1 141.0897 -1.02 142.0739 C6H10N2O2+ 1 142.0737 1.34 143.0814 C6H11N2O2+ 1 143.0815 -0.66 154.0608 C6H8N3O2+ 1 154.0611 -2.1 156.0892 C7H12N2O2+ 1 156.0893 -0.76 157.1083 C6H13N4O+ 1 157.1084 -0.37 169.0719 C6H9N4O2+ 1 169.072 -0.43 185.1032 C7H13N4O2+ 1 185.1033 -0.39 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 57.0698 134847.8 149 58.0651 2061.1 2 65.0386 4072.1 4 67.0542 28206.4 31 68.0495 11482.3 12 69.0083 28719.4 31 69.0699 112569.2 125 70.0287 8156.9 9 70.0651 5197 5 74.0349 5424.2 6 82.0651 21237.8 23 83.024 9770.9 10 83.0601 2673.1 2 83.0729 10343.5 11 84.0445 2718.7 3 84.0807 38037.7 42 85.0885 2729.4 3 95.0606 3594.4 3 96.0443 25198.5 28 97.076 12510.6 13 99.0916 4683.8 5 100.0506 8921.4 9 101.0345 44453.7 49 101.0458 8781.6 9 110.06 76971.3 85 111.0678 130932.4 145 112.0141 36059 40 114.0423 12399.4 13 124.0505 2801.3 3 125.0708 26090.3 29 126.0661 4410.8 4 127.0868 4338.2 4 140.0818 4928 5 141.0657 90991.1 101 141.0895 10322.7 11 142.0739 3863.7 4 143.0814 5833.7 6 154.0608 4686.1 5 156.0892 63258.5 70 157.1083 705965.1 784 169.0719 49852.8 55 185.1032 898607.3 999 //