MassBank Record: EA009314



 Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009314
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-0a4i-0900000000-56d0d26a6729fe23c020 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0698 C4H9+ 1 57.0699 -1.52 67.0542 C5H7+ 1 67.0542 -0.25 68.0493 C4H6N+ 1 68.0495 -2.58 69.0698 C5H9+ 1 69.0699 -0.68 70.0285 C3H4NO+ 1 70.0287 -3.72 70.0651 C4H8N+ 1 70.0651 -0.79 82.065 C5H8N+ 1 82.0651 -1.9 83.0239 C3H3N2O+ 1 83.024 -0.71 84.0807 C5H10N+ 1 84.0808 -0.9 85.0885 C5H11N+ 1 85.0886 -1.18 95.0603 C5H7N2+ 1 95.0604 -0.79 96.0442 C5H6NO+ 1 96.0444 -1.56 97.076 C5H9N2+ 1 97.076 -0.15 99.0915 C5H11N2+ 1 99.0917 -1.56 100.0505 C3H6N3O+ 1 100.0505 -0.58 101.0345 C3H5N2O2+ 1 101.0346 -0.53 110.0599 C6H8NO+ 1 110.06 -1 111.0678 C6H9NO+ 1 111.0679 -0.41 112.014 C3H2N3O2+ 1 112.0142 -0.92 125.0708 C6H9N2O+ 1 125.0709 -1.03 127.0864 C6H11N2O+ 1 127.0866 -1.18 140.0817 C6H10N3O+ 1 140.0818 -1.2 141.0657 C6H9N2O2+ 1 141.0659 -0.88 142.0735 C6H10N2O2+ 1 142.0737 -1.33 143.0813 C6H11N2O2+ 1 143.0815 -1.36 156.0892 C7H12N2O2+ 1 156.0893 -1.08 157.1083 C6H13N4O+ 1 157.1084 -0.75 168.0766 C7H10N3O2+ 1 168.0768 -0.67 169.0718 C6H9N4O2+ 1 169.072 -1.02 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 57.0698 18292.5 19 67.0542 11518.2 12 68.0493 3285.5 3 69.0698 76509.2 83 70.0285 2038.5 2 70.0651 7055.6 7 82.065 3027.3 3 83.0239 7264.8 7 84.0807 19126 20 85.0885 4862.4 5 95.0603 4216 4 96.0442 4606.7 5 97.076 8511.1 9 99.0915 6098.6 6 100.0505 5880.2 6 101.0345 334604.2 363 110.0599 31374.4 34 111.0678 13939.6 15 112.014 18271.8 19 125.0708 88437.5 96 127.0864 7815.3 8 140.0817 3275.1 3 141.0657 279820.3 303 142.0735 5636.5 6 143.0813 7092 7 156.0892 130843.1 142 157.1083 920208.1 999 168.0766 3420.7 3 169.0718 133097 144 //