ACCESSION: MSBNK-Eawag-EA008760
RECORD_TITLE: Ioxynil; 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 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
CH$LINK: COMPTOX DTXSID8022161

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 9.3 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$SPLASH: splash10-004i-0901000000-8e44a7f6be98dfb1b6ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0141 C7H2NO- 1 116.0142 -0.67
  126.9051 I- 1 126.905 0.93
  230.9182 C6H2INO- 1 230.9187 -2.12
  369.823 C7H2I2NO- 1 369.8231 -0.25
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  116.0141 14561.1 7
  126.9051 1844770.2 999
  230.9182 13542.2 7
  369.823 215672.9 116
//