ACCESSION: MSBNK-Literature_Specs-LIT00027
RECORD_TITLE: Tricarboxyl-A4EO2; 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$NAME: Tricarboxyl-A4EO2
CH$NAME: 3-{[2-(carboxymethoxy)ethoxy]methyl}pentanedioic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₀H₁₆O₈
CH$EXACT_MASS: 264.0845
CH$SMILES: OC(=O)COCCOCC(CC(=O)O)CC(=O)O
CH$IUPAC: InChI=1S/C10H16O8/c11-8(12)3-7(4-9(13)14)5-17-1-2-18-6-10(15)16/h7H,1-6H2,(H,11,12)(H,13,14)(H,15,16)
CH$LINK: INCHIKEY MBNNMBGKEOZFHX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60891653
CH$LINK: PUBCHEM CID:137628448

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$FOCUSED_ION: BASE_PEAK 265.0918
MS$FOCUSED_ION: PRECURSOR_M/Z 265.0918
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-0f92-0910000000-693fc4ac674863e13a59
PK$ANNOTATION: m/z formula putative_smiles
  265 C10H17O8+ [M+H]+
  287 C10H16O8Na+ [M+Na]+
  303 C10H16O8K+ [M+K]+
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  103 60 600
  109 20 200
  127 90 900
  145 100 999
  171 10 100
  229 5 50
  247 5 50
  265 20 200
  287 15 150
  303 5 50
//