MassBank Record: EA009305



 Metribuzin-diketo; 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: EA009305
RECORD_TITLE: Metribuzin-diketo; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$SPLASH: splash10-052r-2900000000-0c86721fb1002a443874 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0698 C4H9+ 1 57.0699 -0.64 58.0651 C3H8N+ 1 58.0651 0.25 59.0239 CH3N2O+ 1 59.024 -1.51 65.0386 C5H5+ 1 65.0386 0.36 67.0542 C5H7+ 1 67.0542 -0.84 68.0493 C4H6N+ 1 68.0495 -2.29 69.0083 C2HN2O+ 1 69.0083 -0.57 69.0698 C5H9+ 1 69.0699 -0.53 70.0287 C3H4NO+ 1 70.0287 -0.72 70.0412 C4H6O+ 1 70.0413 -1.8 70.0652 C4H8N+ 1 70.0651 0.35 74.0347 CH4N3O+ 1 74.0349 -2 82.0652 C5H8N+ 1 82.0651 1.15 83.0239 C3H3N2O+ 1 83.024 -0.47 83.0602 C4H7N2+ 1 83.0604 -1.98 83.073 C5H9N+ 1 83.073 0.35 84.0807 C5H10N+ 1 84.0808 -0.78 95.0606 C5H7N2+ 1 95.0604 2.58 96.0443 C5H6NO+ 1 96.0444 -1.25 97.076 C5H9N2+ 1 97.076 -0.67 100.0505 C3H6N3O+ 1 100.0505 -0.78 101.0345 C3H5N2O2+ 1 101.0346 -0.24 101.0456 C2H5N4O+ 1 101.0458 -1.65 110.0599 C6H8NO+ 1 110.06 -0.91 111.0678 C6H9NO+ 1 111.0679 -0.5 112.014 C3H2N3O2+ 1 112.0142 -1.18 114.0422 C4H6N2O2+ 1 114.0424 -1.13 125.0708 C6H9N2O+ 1 125.0709 -0.95 127.0863 C6H11N2O+ 1 127.0866 -2.43 140.0817 C6H10N3O+ 1 140.0818 -0.77 141.0658 C6H9N2O2+ 1 141.0659 -0.24 141.0894 C6H11N3O+ 1 141.0897 -1.58 142.0742 C6H10N2O2+ 1 142.0737 3.95 143.0811 C6H11N2O2+ 1 143.0815 -2.54 156.0891 C7H12N2O2+ 1 156.0893 -1.21 157.1082 C6H13N4O+ 1 157.1084 -1.19 169.0718 C6H9N4O2+ 1 169.072 -1.08 185.1031 C7H13N4O2+ 1 185.1033 -0.98 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 57.0698 252373.3 154 58.0651 5485.9 3 59.0239 9415.7 5 65.0386 11369.3 6 67.0542 55186.5 33 68.0493 22649.9 13 69.0083 57450 35 69.0698 207643.8 126 70.0287 22556.9 13 70.0412 7422.6 4 70.0652 11567.2 7 74.0347 6696.6 4 82.0652 26066.5 15 83.0239 16035.1 9 83.0602 7714.3 4 83.073 20472 12 84.0807 71861.1 43 95.0606 6049 3 96.0443 36627.3 22 97.076 29150.1 17 100.0505 23278.8 14 101.0345 77278.1 47 101.0456 11414.3 6 110.0599 144304 88 111.0678 235083 143 112.014 63489.5 38 114.0422 18400.2 11 125.0708 46702.9 28 127.0863 12678.1 7 140.0817 9288.7 5 141.0658 146693.5 89 141.0894 21780.1 13 142.0742 9366 5 143.0811 13552.1 8 156.0891 130908.1 79 157.1082 1252849.2 765 169.0718 102690.3 62 185.1031 1635514.5 999 //