ACCESSION: MSBNK-LCSB-LU069652
RECORD_TITLE: Ioxynil; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 696
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4618
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4615
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Ioxynil
CH$NAME: 4-hydroxy-3,5-diiodobenzonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₃I₂NO
CH$EXACT_MASS: 370.8304
CH$SMILES: OC1=C(I)C=C(C=C1I)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$LINK: CHEBI 81821
CH$LINK: KEGG C18546
CH$LINK: PUBCHEM CID:15530
CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14774

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.202 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 369.8229
MS$FOCUSED_ION: PRECURSOR_M/Z 369.8231
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 79819048.87891
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 2.99.2

PK$SPLASH: splash10-00or-0905000000-182f1fd03a52b8f3ee82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0192 C4H2N- 1 64.0193 -0.67
  65.9986 C3NO- 1 65.9985 1.32
  76.0193 C5H2N- 1 76.0193 0.34
  92.0142 C5H2NO- 1 92.0142 -0.04
  104.0142 C6H2NO- 1 104.0142 0.32
  116.0142 C7H2NO- 1 116.0142 -0.08
  126.905 I- 1 126.905 -0.24
  214.9237 C6H2IN- 1 214.9237 -0.26
  230.9186 C6H2INO- 1 230.9187 -0.25
  241.9109 C7HINO- 1 241.9108 0.16
  242.9185 C7H2INO- 1 242.9187 -0.52
  369.823 C7H2I2NO- 1 369.8231 -0.29
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  64.0192 31278.4 1
  65.9986 31849.3 1
  76.0193 161285.6 6
  92.0142 115238.3 4
  104.0142 233167.5 9
  116.0142 169927.9 6
  126.905 24685672 999
  214.9237 137379.1 5
  230.9186 169594.3 6
  241.9109 62295.9 2
  242.9185 199833.8 8
  369.823 15885006 642
//