MassBank Record: LIT00021

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1COOH-2But-A7EO2; LC-ESI-Q; MS2; 30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LIT00021
RECORD_TITLE: 1COOH-2But-A7EO2; LC-ESI-Q; MS2; 30 V; [M+H]+
DATE: 2016.02.03 (Created 2013.04.15)
AUTHORS: E. Schymanski; retrieved from A. Di Corcia et al. 1998
LICENSE: CC0
COPYRIGHT: Copyright (C) American Chemical Society 1998
PUBLICATION: Corcia, A. D.; Crescenzi, C.; Marcomini, A.; Samperi, R. Liquid Chromatography- Electrospray-Mass Spectrometry as a Valuable Tool for Characterizing Biodegradation Intermediates of Branched Alcohol Ethoxylate Surfactants. Environmental Science & Technology 1998, 32 (5), 711–8. DOI:10.1021/es970616x
COMMENT: Literature spectrum
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)
COMMENT: Could be alkyl homologue of given structure
COMMENT: Digitised from figure: approximate intensities

CH$NAME: 1COOH-2But-A7EO2
CH$NAME: 1-Carboxyl-2-butyl-A7EO2
CH$NAME: 3-{[2-(2-hydroxyethoxy)ethoxy]methyl}heptanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C12H24O5
CH$EXACT_MASS: 248.1624
CH$SMILES: O=C(O)CC(CCCC)COCCOCCO
CH$IUPAC: InChI=1S/C12H24O5/c1-2-3-4-11(9-12(14)15)10-17-8-7-16-6-5-13/h11,13H,2-10H2,1H3,(H,14,15)
CH$LINK: INCHIKEY ZYGYNVJVDLQWDG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50891647
CH$LINK: PUBCHEM CID:137628610

AC$INSTRUMENT: Fisons VG Platform
AC$INSTRUMENT_TYPE: LC-ESI-Q
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 30 V

MS$FOCUSED_ION: BASE_PEAK 249.1697
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1697
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-000b-9310000000-1e6c6d761b94ab768e53
PK$ANNOTATION: m/z formula putative_smiles
  45 C2H5O+ [CH2+]CO
  45 CHO2+ O=[C+]O
  89 C4H9O2+ [CH2+]COCCO
  143 C8H15O2+ CCCCC([CH2+])CC(=O)O
  249 C12H25O5+ [M+H]+
  271 C12H24O5Na+ [M+Na]+
  331 C12H24O5K+ [M+K]+
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  45 90 900
  55 20 200
  69 10 100
  83 35 350
  89 100 999
  97 100 999
  101 5 50
  125 70 700
  143 50 500
  169 5 50
  231 45 450
  249 5 50
  271 15 150
  287 5 50
//