MassBank Record: UF418402



 3-Iodopropynyl butylcarbamate; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF418402
RECORD_TITLE: 3-Iodopropynyl butylcarbamate; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4184

CH$NAME: 3-Iodopropynyl butylcarbamate CH$NAME: 3-Iodoprop-2-ynyl N-butylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H12INO2 CH$EXACT_MASS: 280.9913 CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: CHEBI 83279 CH$LINK: PUBCHEM CID:62097 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 55933
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 23.011 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1333 MS$FOCUSED_ION: PRECURSOR_M/Z 281.9986 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0z00000000-b4d628d7dbd856cc520b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.9044 I+ 1 126.9039 3.42 164.9201 C3H2I+ 1 164.9196 3.35 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 126.9044 31826.6 25 164.9201 1239471.6 999 //