ACCESSION: MSBNK-Eawag-EA030509
RECORD_TITLE: Iodocarb; LC-ESI-ITFT; MS2; CE: 30%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03di-0900000000-d1feec2e7d2ffff6fd40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.16
  57.0699 C4H9+ 1 57.0699 0.58
  68.0495 C4H6N+ 1 68.0495 0.21
  74.0236 C2H4NO2+ 1 74.0237 -0.2
  86.0965 C5H12N+ 1 86.0964 0.98
  96.0808 C6H10N+ 1 96.0808 0.67
  116.0707 C5H10NO2+ 1 116.0706 0.9
  126.9038 I+ 1 126.9039 -1.14
  155.0941 C8H13NO2+ 1 155.0941 0.39
  164.9196 C3H2I+ 1 164.9196 0.46
  181.9462 C3H5IN+ 1 181.9461 0.53
  182.9302 C3H4IO+ 1 182.9301 0.33
  195.9619 C4H7IN+ 1 195.9618 0.44
  238.0089 C7H13IN+ 1 238.0087 0.87
  281.9988 C8H13INO2+ 1 281.9986 0.98
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0179 163415.7 5
  57.0699 1442303.7 51
  68.0495 35312.9 1
  74.0236 66297.6 2
  86.0965 56276.8 2
  96.0808 43427.1 1
  116.0707 47773.3 1
  126.9038 36665.8 1
  155.0941 194489.8 7
  164.9196 27741091.2 999
  181.9462 105596.1 3
  182.9302 149784.8 5
  195.9619 30726.2 1
  238.0089 31141.1 1
  281.9988 103071.9 3
//