ACCESSION: MSBNK-Literature_Specs-LIT00023
RECORD_TITLE: 1COOH-2But-A7EO2-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$NAME: 1COOH-2But-A7EO2-OCH2COOH
CH$NAME: 1-Carboxyl-2-butyl-A7EO2-OCH2COOH
CH$NAME: 3-({2-[2-(carboxymethoxy)ethoxy]ethoxy}methyl)heptanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₄H₂₆O₇
CH$EXACT_MASS: 306.1679
CH$SMILES: O=C(O)CC(CCCC)COCCOCCOCC(=O)O
CH$IUPAC: InChI=1S/C14H26O7/c1-2-3-4-12(9-13(15)16)10-20-7-5-19-6-8-21-11-14(17)18/h12H,2-11H2,1H3,(H,15,16)(H,17,18)
CH$LINK: INCHIKEY ZNWZJFNGNUAOCJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70891649
CH$LINK: PUBCHEM CID:137628601

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$FOCUSED_ION: BASE_PEAK 307.1751
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-0udi-0901000000-8064ef7952afee9189c2
PK$ANNOTATION: m/z formula putative_smiles
  307 C14H27O7+ [M+H]+
  329 C14H26O7Na+ [M+Na]+
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  103 100 999
  143 5 50
  147 20 200
  289 10 100
  307 5 50
  329 10 100
//