MassBank Record: LIT00025



 1COOH-2But-A7-OCH2COOH; LC-ESI-Q; MS2; 30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00025
RECORD_TITLE: 1COOH-2But-A7-OCH2COOH; LC-ESI-Q; MS2; 30 V; [M+H]+
DATE: 2016.02.03 (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$LINK: INCHIKEY BZWMLZQKBFATEL-UHFFFAOYSA-N
AC$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 //