MassBank Record: EA009307



 Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009307
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 90%; 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 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 90 % (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$CHROMATOGRAPHY: RETENTION_TIME 5.9 min AC$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$SPLASH: splash10-0cdj-9300000000-6d1be745657d9e2cf4fe PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -1.63 57.0698 C4H9+ 1 57.0699 -0.99 59.0241 CH3N2O+ 1 59.024 2.05 65.0387 C5H5+ 1 65.0386 1.74 67.0417 C4H5N+ 1 67.0417 1.18 67.0542 C5H7+ 1 67.0542 0.05 68.0494 C4H6N+ 1 68.0495 -0.38 69.0083 C2HN2O+ 1 69.0083 -0.71 69.0697 C5H9+ 1 69.0699 -1.83 70.0289 C3H4NO+ 1 70.0287 3 70.0415 C4H6O+ 1 70.0413 2.77 70.0652 C4H8N+ 1 70.0651 0.78 78.0336 C5H4N+ 1 78.0338 -3.15 82.065 C5H8N+ 1 82.0651 -1.41 83.0602 C4H7N2+ 1 83.0604 -1.62 83.0728 C5H9N+ 1 83.073 -1.93 84.0805 C5H10N+ 1 84.0808 -3.16 96.0443 C5H6NO+ 1 96.0444 -0.73 97.076 C5H9N2+ 1 97.076 -0.36 101.0459 C2H5N4O+ 1 101.0458 1.22 110.0597 C6H8NO+ 1 110.06 -2.64 111.0678 C6H9NO+ 1 111.0679 -0.68 112.0137 C3H2N3O2+ 1 112.0142 -3.86 114.0423 C4H6N2O2+ 1 114.0424 -0.43 124.0502 C5H6N3O+ 1 124.0505 -3.13 126.0659 C5H8N3O+ 1 126.0662 -1.97 141.0658 C6H9N2O2+ 1 141.0659 -0.24 169.0728 C6H9N4O2+ 1 169.072 4.96 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 53.0385 8524.8 50 57.0698 169129 999 59.0241 9139.6 53 65.0387 5140.2 30 67.0417 5274.7 31 67.0542 25691.5 151 68.0494 37996.4 224 69.0083 57138.5 337 69.0697 18065.5 106 70.0289 12314.6 72 70.0415 7153.2 42 70.0652 9205.1 54 78.0336 7603.9 44 82.065 29056 171 83.0602 7636.5 45 83.0728 28594.4 168 84.0805 11961.8 70 96.0443 121757.6 719 97.076 8673.9 51 101.0459 17390 102 110.0597 29781.8 175 111.0678 62611.1 369 112.0137 6500.8 38 114.0423 11766.4 69 124.0502 6432.3 37 126.0659 12598.1 74 141.0658 80950.1 478 169.0728 5470.6 32 //