ACCESSION: MSBNK-Literature_Specs-LIT00033
RECORD_TITLE: CA6PE2; LC-ESI-Q; MS2; 40 V; [M+H]+
DATE: 2016.02.03 (Created 2013.04.16)
AUTHORS: E. Schymanski; retrieved from A. Di Corcia et al. 1998
LICENSE: CC0
COPYRIGHT: Copyright (C) American Chemical Society 1998
PUBLICATION: Corcia, A. D.; Costantino, A.; Crescenzi, C.; Marinoni, E.; Samperi, R. Characterization of Recalcitrant Intermediates from Biotransformation of the Branched Alkyl Side Chain of Nonylphenol Ethoxylate Surfactants. Environmental Science & Technology 1998, 32 (16), 2401–9. DOI:10.1021/es9801285
COMMENT: Literature spectrum
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)
COMMENT: "The position of the carboxylic group was assigned arbitrarily; locations of branching points are undetermined"
COMMENT: Digitised from figure: approximate intensities

CH$NAME: CA6PE2
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₈H₂₈O₅
CH$EXACT_MASS: 324.1937
CH$SMILES: O=C(OC)CCCCCCc1ccc(OCCOCCO)cc1
CH$IUPAC: InChI=1S/C18H28O5/c1-21-18(20)7-5-3-2-4-6-16-8-10-17(11-9-16)23-15-14-22-13-12-19/h8-11,19H,2-7,12-15H2,1H3
CH$LINK: INCHIKEY RRPVDZMCSBPRCV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20891659
CH$LINK: PUBCHEM CID:137628522

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 40 V

MS$FOCUSED_ION: BASE_PEAK 325.2010
MS$FOCUSED_ION: PRECURSOR_M/Z 325.2010
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-06sl-7950000000-4930046fc49bbd5bd1f1
PK$ANNOTATION: m/z formula putative_smiles
  325 C18H29O5+ [M+H]+
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  45 15 150
  55 10 100
  69 20 200
  83 100 999
  89 10 100
  111 60 600
  121 15 150
  143 70 700
  147 20 200
  165 10 100
  209 60 600
  210 10 100
  231 10 100
  249 5 50
  293 25 250
  325 10 100
//