ACCESSION: MSBNK-Eawag-EA030514
RECORD_TITLE: Iodocarb; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-06s9-0930000000-84e5a5f23117cd5a9d49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0495 C4H6N+ 1 68.0495 1.09
  74.0236 C2H4NO2+ 1 74.0237 -1.28
  82.0651 C5H8N+ 1 82.0651 -0.56
  86.0965 C5H12N+ 1 86.0964 0.63
  96.0808 C6H10N+ 1 96.0808 0.15
  100.0757 C5H10NO+ 1 100.0757 0.5
  110.0965 C7H12N+ 1 110.0964 0.49
  111.1043 C7H13N+ 1 111.1043 0.08
  116.0707 C5H10NO2+ 1 116.0706 0.47
  140.0703 C7H10NO2+ 1 140.0706 -2.25
  154.9352 C2H4I+ 1 154.9352 0.1
  155.0941 C8H13NO2+ 1 155.0941 -0.06
  164.9195 C3H2I+ 1 164.9196 -0.27
  181.9462 C3H5IN+ 1 181.9461 0.26
  182.9301 C3H4IO+ 1 182.9301 -0.05
  195.9618 C4H7IN+ 1 195.9618 0.19
  238.0087 C7H13IN+ 1 238.0087 0.03
  251.9881 C7H11INO+ 1 251.988 0.48
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.0495 18734.8 9
  74.0236 16744.9 8
  82.0651 19149.9 9
  86.0965 25400.6 12
  96.0808 125032.5 63
  100.0757 73042.4 36
  110.0965 86736.2 43
  111.1043 79007.7 40
  116.0707 165602.4 83
  140.0703 7972.3 4
  154.9352 122814.1 62
  155.0941 1414206.4 716
  164.9195 1913314.1 968
  181.9462 211628.1 107
  182.9301 999848 506
  195.9618 221139.1 111
  238.0087 1973036.4 999
  251.9881 77550.4 39
//