MassBank Record: SM821102



 3-Iodopropynyl butylcarbamate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM821102
RECORD_TITLE: 3-Iodopropynyl butylcarbamate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8211

CH$NAME: 3-Iodopropynyl butylcarbamate CH$NAME: 3-iodoprop-1-ynyl N-butylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H12INO2 CH$EXACT_MASS: 280.99128 CH$SMILES: CCCCNC(=O)OC#CCI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,5-6H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: PUBCHEM CID:9921791 CH$LINK: INCHIKEY DNKGZSOYWMQDTK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8097426
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.162 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 192.1381 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03di-2900000000-983b846e9e195f6b103d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0181 C3H3O+ 1 55.0178 4.6 57.0701 C4H9+ 1 57.0699 3.95 68.0497 C4H6N+ 1 68.0495 2.62 74.0237 C2H4NO2+ 1 74.0237 1.15 86.0965 C5H12N+ 1 86.0964 1 88.0393 C3H6NO2+ 1 88.0393 0.23 96.0808 C6H10N+ 1 96.0808 0.22 100.0758 C5H10NO+ 1 100.0757 1.19 116.0708 C5H10NO2+ 1 116.0706 1.52 126.9037 I+ 1 126.9039 -1.44 155.0942 C8H13NO2+ 1 155.0941 0.81 164.9198 C3H2I+ 1 164.9196 1.13 166.9353 C3H4I+ 1 166.9352 0.25 181.9465 C3H5IN+ 1 181.9461 1.96 182.9301 C3H4IO+ 1 182.9301 -0.25 238.0091 C7H13IN+ 1 238.0087 1.76 281.999 C8H13INO2+ 1 281.9986 1.43 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 55.0181 562611.6 24 57.0701 6007963 256 68.0497 68119.4 2 74.0237 116784.4 4 86.0965 175361.7 7 88.0393 59584.4 2 96.0808 52601.8 2 100.0758 121395.1 5 116.0708 70861.2 3 126.9037 63165.7 2 155.0942 271445.2 11 164.9198 23397990 999 166.9353 89747.5 3 181.9465 67616.7 2 182.9301 63219.9 2 238.0091 40795.1 1 281.999 555894.5 23 //