MassBank Record: LIT00022



 1COOH-2But-A7EO1; LC-ESI-Q; MS2; 30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00022
RECORD_TITLE: 1COOH-2But-A7EO1; 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$NAME: 1COOH-2But-A7EO1 CH$NAME: 1-Carboxyl-2-butyl-A7EO1 CH$NAME: 3-[(2-hydroxyethoxy)methyl]heptanoic acid CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C10H20O4 CH$EXACT_MASS: 204.1362 CH$SMILES: OCCOCC(CCCC)CC(=O)O CH$IUPAC: InChI=1S/C10H20O4/c1-2-3-4-9(7-10(12)13)8-14-6-5-11/h9,11H,2-8H2,1H3,(H,12,13) CH$LINK: INCHIKEY CEHZMLXJTDNURC-UHFFFAOYSA-N
AC$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$FOCUSED_ION: BASE_PEAK 205.1434 MS$FOCUSED_ION: PRECURSOR_M/Z 205.1434 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE Hand-digitised from figures
PK$SPLASH: splash10-0035-9900000000-59a9806424ee6a2cd35a PK$ANNOTATION: m/z formula putative_smiles 45 CHO2+ O=[C+]O 45 C2H5O+ [CH2+]CO 143 C8H15O2+ CCCCC([CH2+])CC(=O)O 205 C12H25O5+ [M+H]+ 227 C12H24O5Na+ [M+Na]+ PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 45 10 100 55 25 250 69 10 100 83 100 999 97 95 950 101 30 300 125 80 800 143 85 850 187 45 450 205 5 50 227 15 150 //