ACCESSION: MSBNK-Athens_Univ-AU286806
RECORD_TITLE: 3-Iodopropynyl butylcarbamate; LC-ESI-QTOF; MS2; CE: Ramp 20-30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2868

CH$NAME: 3-Iodopropynyl butylcarbamate
CH$NAME: 3-Iodo-2-propynyl butylcarbamate
CH$NAME: 3-iodoprop-2-ynyl N-butylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₂INO₂
CH$EXACT_MASS: 280.9912766
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.042 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 281.9983
MS$FOCUSED_ION: PRECURSOR_M/Z 281.9986
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0900000000-501fdc6e2b451120ddbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0174 C3H3O+ 1 55.0178 -8.19
  57.0693 C4H9+ 1 57.0699 -10.52
  164.919 C3H2I+ 1 164.9196 -3.53
  165.9219 C2[13]CH2I+ 1 165.9235 -9.26
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  55.0174 1324 8
  57.0693 10728 69
  164.919 154236 999
  165.9219 4904 31
//