MassBank Record: LIT00021



 1COOH-2But-A7EO2; LC-ESI-Q; MS2; 30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00021
RECORD_TITLE: 1COOH-2But-A7EO2; 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$NAME: 1COOH-2But-A7EO2 CH$NAME: 1-Carboxyl-2-butyl-A7EO2 CH$NAME: 3-{[2-(2-hydroxyethoxy)ethoxy]methyl}heptanoic acid CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C12H24O5 CH$EXACT_MASS: 248.1624 CH$SMILES: O=C(O)CC(CCCC)COCCOCCO CH$IUPAC: InChI=1S/C12H24O5/c1-2-3-4-11(9-12(14)15)10-17-8-7-16-6-5-13/h11,13H,2-10H2,1H3,(H,14,15) CH$LINK: INCHIKEY ZYGYNVJVDLQWDG-UHFFFAOYSA-N
AC$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$FOCUSED_ION: BASE_PEAK 249.1697 MS$FOCUSED_ION: PRECURSOR_M/Z 249.1697 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE Hand-digitised from figures
PK$SPLASH: splash10-000b-9310000000-1e6c6d761b94ab768e53 PK$ANNOTATION: m/z formula putative_smiles 45 CHO2+ O=[C+]O 45 C2H5O+ [CH2+]CO 89 C4H9O2+ [CH2+]COCCO 143 C8H15O2+ CCCCC([CH2+])CC(=O)O 249 C12H25O5+ [M+H]+ 271 C12H24O5Na+ [M+Na]+ 331 C12H24O5K+ [M+K]+ PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 45 90 900 55 20 200 69 10 100 83 35 350 89 100 999 97 100 999 101 5 50 125 70 700 143 50 500 169 5 50 231 45 450 249 5 50 271 15 150 287 5 50 //