MassBank Record: EA014810



 Cyprodinil; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014810
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 45%; 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 148

CH$NAME: Cyprodinil CH$NAME: (4-cyclopropyl-6-methyl-pyrimidin-2-yl)-phenyl-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H15N3 CH$EXACT_MASS: 225.1260 CH$SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: KEGG C10914 CH$LINK: PUBCHEM CID:86367 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 77885
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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 9.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 226.1338 MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339 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: splash10-004i-0090000000-93b094da23dbe116b3a2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 93.0574 C6H7N+ 1 93.0573 1.07 106.0648 C7H8N+ 1 106.0651 -3.54 108.0808 C7H10N+ 1 108.0808 0.04 133.076 C8H9N2+ 1 133.076 -0.04 144.0806 C10H10N+ 1 144.0808 -1.01 159.0918 C10H11N2+ 1 159.0917 0.54 184.0866 C11H10N3+ 1 184.0869 -1.6 185.1074 C12H13N2+ 1 185.1073 0.62 209.1077 C14H13N2+ 1 209.1073 1.94 210.1024 C13H12N3+ 1 210.1026 -0.64 211.1106 C13H13N3+ 1 211.1104 0.81 226.1339 C14H16N3+ 1 226.1339 -0.02 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 93.0574 68215.1 1 106.0648 39874.9 1 108.0808 196391.6 5 133.076 155941.3 3 144.0806 104762.6 2 159.0918 41792.5 1 184.0866 72711.2 1 185.1074 174044.3 4 209.1077 114580.7 2 210.1024 103235.6 2 211.1106 66526.9 1 226.1339 38976347.4 999 //