ACCESSION: MSBNK-Literature_Specs-LIT00022
RECORD_TITLE: 1COOH-2But-A7EO1; 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$NAME: 1COOH-2But-A7EO1
CH$NAME: 1-Carboxyl-2-butyl-A7EO1
CH$NAME: 3-[(2-hydroxyethoxy)methyl]heptanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₀H₂₀O₄
CH$EXACT_MASS: 204.1362
CH$SMILES: OCCOCC(CCCC)CC(=O)O
CH$IUPAC: InChI=1S/C10H20O4/c1-2-3-4-9(7-10(12)13)8-14-6-5-11/h9,11H,2-8H2,1H3,(H,12,13)
CH$LINK: INCHIKEY CEHZMLXJTDNURC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10891648
CH$LINK: PUBCHEM CID:137628354

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$FOCUSED_ION: BASE_PEAK 205.1434
MS$FOCUSED_ION: PRECURSOR_M/Z 205.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-0035-9900000000-59a9806424ee6a2cd35a
PK$ANNOTATION: m/z formula putative_smiles
  45 C2H5O+ [CH2+]CO
  45 CHO2+ O=[C+]O
  143 C8H15O2+ CCCCC([CH2+])CC(=O)O
  205 C12H25O5+ [M+H]+
  227 C12H24O5Na+ [M+Na]+
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  45 10 100
  55 25 250
  69 10 100
  83 100 999
  97 95 950
  101 30 300
  125 80 800
  143 85 850
  187 45 450
  205 5 50
  227 15 150
//