ACCESSION: MSBNK-Eawag-EA030503
RECORD_TITLE: Iodocarb; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 305

CH$NAME: Iodocarb
CH$NAME: Iodopropynyl butylcarbamate (IPBC)
CH$NAME: 3-iodanylprop-2-ynyl N-butylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₂INO₂
CH$EXACT_MASS: 280.9913
CH$SMILES: N(C(OCC#CI)=O)CCCC
CH$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: 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 281.9991
MS$FOCUSED_ION: PRECURSOR_M/Z 281.9986
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-03di-0900000000-13c4c3450492cd8465c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.16
  57.0699 C4H9+ 1 57.0699 0.76
  74.0237 C2H4NO2+ 1 74.0237 0.21
  86.0965 C5H12N+ 1 86.0964 0.86
  96.0808 C6H10N+ 1 96.0808 -0.06
  116.0709 C5H10NO2+ 1 116.0706 2.2
  126.904 I+ 1 126.9039 0.52
  155.0944 C8H13NO2+ 1 155.0941 2.32
  164.9197 C3H2I+ 1 164.9196 0.58
  181.9459 C3H5IN+ 1 181.9461 -1.39
  182.9304 C3H4IO+ 1 182.9301 1.48
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0179 172560.9 6
  57.0699 1474292.7 52
  74.0237 78239.2 2
  86.0965 87944.3 3
  96.0808 36897.8 1
  116.0709 48779.9 1
  126.904 55784 2
  155.0944 211348.8 7
  164.9197 27799730.5 999
  181.9459 124092.8 4
  182.9304 145575.3 5
//