MassBank Record: UF418404



 3-Iodopropynyl butylcarbamate; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF418404
RECORD_TITLE: 3-Iodopropynyl butylcarbamate; LC-ESI-ITFT; MS2; CE: 55; 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
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: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$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$SPLASH: splash10-08g0-0920000000-ba057bb29bce4057c5a5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 96.0811 C6H10N+ 1 96.0808 3.3 100.0758 C5H10NO+ 1 100.0757 1.08 110.0969 C7H12N+ 1 110.0964 4.48 116.071 C5H10NO2+ 1 116.0706 3.09 154.936 C2H4I+ 1 154.9352 4.83 155.0946 C8H13NO2+ 1 155.0941 3.46 164.9202 C3H2I+ 1 164.9196 3.72 181.9467 C3H5IN+ 1 181.9461 3.34 182.9308 C3H4IO+ 1 182.9301 3.58 195.9625 C4H7IN+ 1 195.9618 3.89 238.0096 C7H13IN+ 1 238.0087 3.67 251.9889 C7H11INO+ 1 251.988 3.64 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 96.0811 7271.5 49 100.0758 4454.4 30 110.0969 4235.3 29 116.071 7810.6 53 154.936 7560.2 51 155.0946 76234.4 523 164.9202 145425.5 999 181.9467 13449.5 92 182.9308 61152.6 420 195.9625 12871.6 88 238.0096 101034.1 694 251.9889 6463.2 44 //