MassBank Record: EA009303



 Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009303
RECORD_TITLE: Metribuzin-diketo; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-000i-0900000000-f8236edc63e644d90b16 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0698 C5H9+ 1 69.0699 -1.26 101.0344 C3H5N2O2+ 1 101.0346 -1.42 112.0143 C3H2N3O2+ 1 112.0142 1.23 125.0709 C6H9N2O+ 1 125.0709 0.01 141.0657 C6H9N2O2+ 1 141.0659 -1.16 156.0895 C7H12N2O2+ 1 156.0893 0.97 157.1083 C6H13N4O+ 1 157.1084 -0.68 169.0724 C6H9N4O2+ 1 169.072 2.12 185.103 C7H13N4O2+ 1 185.1033 -1.36 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 69.0698 28872.9 1 101.0344 71592.8 4 112.0143 16572.5 1 125.0709 25579.8 1 141.0657 73891.4 4 156.0895 41439.7 2 157.1083 598761 38 169.0724 36875 2 185.103 15534583.8 999 //