MassBank Record: EA009312



 Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009312
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0bt9-6900000000-8ce5a8485d3bf77bf938 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -0.88 57.0698 C4H9+ 1 57.0699 -0.64 59.0239 CH3N2O+ 1 59.024 -1.34 65.0385 C5H5+ 1 65.0386 -0.87 67.0415 C4H5N+ 1 67.0417 -2.4 67.0542 C5H7+ 1 67.0542 -0.84 68.0495 C4H6N+ 1 68.0495 -0.23 69.0083 C2HN2O+ 1 69.0083 -0.71 69.0699 C5H9+ 1 69.0699 -0.39 70.0286 C3H4NO+ 1 70.0287 -1.57 70.0412 C4H6O+ 1 70.0413 -1.23 70.0651 C4H8N+ 1 70.0651 0.06 74.0348 CH4N3O+ 1 74.0349 -1.6 82.0651 C5H8N+ 1 82.0651 -0.43 83.024 C3H3N2O+ 1 83.024 0.01 83.0604 C4H7N2+ 1 83.0604 -0.06 83.0729 C5H9N+ 1 83.073 -0.61 84.0444 C4H6NO+ 1 84.0444 0 84.0807 C5H10N+ 1 84.0808 -1.02 86.0349 C2H4N3O+ 1 86.0349 0.25 95.0605 C5H7N2+ 1 95.0604 1.32 96.0443 C5H6NO+ 1 96.0444 -0.73 97.0757 C5H9N2+ 1 97.076 -2.93 100.0504 C3H6N3O+ 1 100.0505 -0.88 101.0346 C3H5N2O2+ 1 101.0346 0.75 101.0457 C2H5N4O+ 1 101.0458 -0.57 110.0599 C6H8NO+ 1 110.06 -1.09 111.0678 C6H9NO+ 1 111.0679 -0.68 112.0141 C3H2N3O2+ 1 112.0142 -0.2 114.0424 C4H6N2O2+ 1 114.0424 0.01 124.0504 C5H6N3O+ 1 124.0505 -1.11 125.0707 C6H9N2O+ 1 125.0709 -1.91 126.0662 C5H8N3O+ 1 126.0662 0.25 141.0657 C6H9N2O2+ 1 141.0659 -1.09 141.0895 C6H11N3O+ 1 141.0897 -1.3 154.0611 C6H8N3O2+ 1 154.0611 -0.21 156.0891 C7H12N2O2+ 1 156.0893 -1.4 157.1083 C6H13N4O+ 1 157.1084 -0.81 169.0718 C6H9N4O2+ 1 169.072 -1.43 185.103 C7H13N4O2+ 1 185.1033 -1.63 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 53.0385 2500.8 20 57.0698 91507.5 746 59.0239 2923.3 23 65.0385 5987.3 48 67.0415 2217.7 18 67.0542 18481.5 150 68.0495 8739.8 71 69.0083 25317.8 206 69.0699 36143.4 294 70.0286 4445.4 36 70.0412 3867.4 31 70.0651 3774.9 30 74.0348 3083.8 25 82.0651 15499.5 126 83.024 5211.6 42 83.0604 2449.2 19 83.0729 12832.6 104 84.0444 2908 23 84.0807 16335.3 133 86.0349 2058.3 16 95.0605 4261.9 34 96.0443 38501 314 97.0757 4246.4 34 100.0504 5168.7 42 101.0346 10393.2 84 101.0457 7493.4 61 110.0599 32815.6 267 111.0678 74575.1 608 112.0141 10291.9 83 114.0424 9653.9 78 124.0504 2813.9 22 125.0707 6113.6 49 126.0662 5329.9 43 141.0657 49632.7 405 141.0895 2570 20 154.0611 4137.5 33 156.0891 15904.6 129 157.1083 122425.4 999 169.0718 10180.8 83 185.103 68599 559 //