ACCESSION: MSBNK-Eawag-EA030501
RECORD_TITLE: Iodocarb; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-06s9-0930000000-fd405e1b8f273ee5ce07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0237 C2H4NO2+ 1 74.0237 0.48
  82.0651 C5H8N+ 1 82.0651 0.05
  86.0967 C5H12N+ 1 86.0964 3.3
  96.0807 C6H10N+ 1 96.0808 -0.37
  100.0757 C5H10NO+ 1 100.0757 0.3
  110.0964 C7H12N+ 1 110.0964 0.13
  111.1042 C7H13N+ 1 111.1043 -0.37
  116.0707 C5H10NO2+ 1 116.0706 0.9
  154.9352 C2H4I+ 1 154.9352 0.16
  155.0941 C8H13NO2+ 1 155.0941 0.26
  164.9196 C3H2I+ 1 164.9196 0.09
  181.9463 C3H5IN+ 1 181.9461 1.08
  182.9302 C3H4IO+ 1 182.9301 0.28
  195.9619 C4H7IN+ 1 195.9618 0.59
  238.0087 C7H13IN+ 1 238.0087 -0.18
  251.9884 C7H11INO+ 1 251.988 1.47
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  74.0237 18895.1 7
  82.0651 28840.6 12
  86.0967 34698.9 14
  96.0807 158455 66
  100.0757 105288.7 43
  110.0964 140173.6 58
  111.1042 107156.9 44
  116.0707 183610.6 76
  154.9352 164180.9 68
  155.0941 1821470.5 760
  164.9196 2356614.3 983
  181.9463 269074.8 112
  182.9302 1227607.4 512
  195.9619 293255.4 122
  238.0087 2394101.5 999
  251.9884 144534.8 60
//