ACCESSION: MSBNK-UFZ-UF418403
RECORD_TITLE: 3-Iodopropynyl butylcarbamate; LC-ESI-ITFT; MS2; CE: 35; 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
CH$LINK: COMPTOX DTXSID0028038

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-06s9-0930000000-dc7530cdc80507d195e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0811 C6H10N+ 1 96.0808 2.99
  100.0761 C5H10NO+ 1 100.0757 4.06
  110.0969 C7H12N+ 1 110.0964 4.62
  116.0709 C5H10NO2+ 1 116.0706 2.56
  154.9358 C2H4I+ 1 154.9352 3.94
  155.0946 C8H13NO2+ 1 155.0941 3.56
  164.9202 C3H2I+ 1 164.9196 3.72
  181.9469 C3H5IN+ 1 181.9461 4.01
  182.9308 C3H4IO+ 1 182.9301 3.74
  195.9625 C4H7IN+ 1 195.9618 3.74
  238.0096 C7H13IN+ 1 238.0087 3.54
  251.9888 C7H11INO+ 1 251.988 3.09
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  96.0811 7484.7 63
  100.0761 4308.2 36
  110.0969 4312.1 36
  116.0709 8576.2 73
  154.9358 6858.5 58
  155.0946 80577.3 688
  164.9202 110968.3 947
  181.9469 11170.2 95
  182.9308 60348.8 515
  195.9625 12757.2 108
  238.0096 116965 999
  251.9888 5688.9 48
//