MassBank Record: EA008752



 Ioxynil; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA008752
RECORD_TITLE: Ioxynil; LC-ESI-ITFT; MS2; CE: 15%; 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 87

CH$NAME: Ioxynil CH$NAME: 4-Hydroxy-3,5-diiodobenzonitrile CH$NAME: 3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H3I2NO CH$EXACT_MASS: 370.8304 CH$SMILES: c1(cc(c(O)c(c1)I)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: PUBCHEM CID:15530 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 14774
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) AC$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 9.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 369.8221 MS$FOCUSED_ION: PRECURSOR_M/Z 369.8231 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: splash10-014i-0009000000-d955724c5433eb5f1535 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.9046 I- 1 126.905 -3.01 369.8233 C7H2I2NO- 1 369.8231 0.45 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 126.9046 19907.3 9 369.8233 2181539.3 999 //