ACCESSION: MSBNK-Literature_Specs-LIT00024
RECORD_TITLE: 1COOH-2But-A7EO1-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$NAME: 1COOH-2But-A7EO1-OCH2COOH
CH$NAME: 1-Carboxyl-2-butyl-A7EO1-OCH2COOH
CH$NAME: 3-{[2-(carboxymethoxy)ethoxy]methyl}heptanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₂H₂₂O₆
CH$EXACT_MASS: 262.1416
CH$SMILES: OC(=O)COCCOCC(CC(=O)O)CCCC
CH$IUPAC: InChI=1S/C12H22O6/c1-2-3-4-10(7-11(13)14)8-17-5-6-18-9-12(15)16/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
CH$LINK: INCHIKEY IOBWQNCIKXKHIW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80891650
CH$LINK: PUBCHEM CID:137628411

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$FOCUSED_ION: BASE_PEAK 263.1489
MS$FOCUSED_ION: PRECURSOR_M/Z 263.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-0006-3910000000-eac5befb5f76cefb0ea9
PK$ANNOTATION: m/z formula putative_smiles
  263 C12H23O6+ [M+H]+
  285 C12H22O6Na+ [M+Na]+
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55 10 100
  69 10 100
  83 25 250
  97 20 200
  103 30 300
  125 30 300
  143 100 999
  245 25 250
  263 5 50
  285 5 50
//