ACCESSION: MSBNK-Literature_Specs-LIT00025
RECORD_TITLE: 1COOH-2But-A7-OCH2COOH; 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$NAME: 1COOH-2But-A7-OCH2COOH
CH$NAME: 1-Carboxyl-2-butyl-A7-OCH2COOH
CH$NAME: 3-{[2-(carboxymethoxy)ethoxy]methyl}heptanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₀H₁₈O₅
CH$EXACT_MASS: 218.1154
CH$SMILES: CCCCC(COCC(=O)O)CC(=O)O
CH$IUPAC: InChI=1S/C10H18O5/c1-2-3-4-8(5-9(11)12)6-15-7-10(13)14/h8H,2-7H2,1H3,(H,11,12)(H,13,14)
CH$LINK: INCHIKEY BZWMLZQKBFATEL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40891651
CH$LINK: PUBCHEM CID:137628350

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$FOCUSED_ION: BASE_PEAK 219.1227
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-002b-9230000000-0eb1049d76e91de968fe
PK$ANNOTATION: m/z formula putative_smiles
  219 C10H19O5+ [M+H]+
  241 C10H18O5Na+ [M+Na]+
  257 C10H18O5K+ [M+K]+
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55 40 400
  69 5 50
  83 35 350
  97 100 999
  125 50 500
  143 5 50
  201 25 250
  219 5 50
  241 25 250
  257 5 50
//