ACCESSION: MSBNK-Literature_Specs-LIT00032
RECORD_TITLE: CA6PE2C; 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$NAME: CA6PE2C
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₁₉H₂₈O₆
CH$EXACT_MASS: 352.1886
CH$SMILES: O=C(OC)CCCCCCc1ccc(OCCOCC(=O)OC)cc1
CH$IUPAC: InChI=1S/C19H28O6/c1-22-18(20)8-6-4-3-5-7-16-9-11-17(12-10-16)25-14-13-24-15-19(21)23-2/h9-12H,3-8,13-15H2,1-2H3
CH$LINK: INCHIKEY AWCKHGHJGUQVSR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60891658
CH$LINK: PUBCHEM CID:137628338

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$FOCUSED_ION: BASE_PEAK 353.1959
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1959
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-029x-5921000000-f3b640f41d58188a2347
PK$ANNOTATION: m/z formula putative_smiles
  353 C19H29O6+ [M+H]+
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55 5 50
  59 15 150
  69 20 200
  83 85 850
  84 5 50
  111 65 650
  117 35 350
  121 5 50
  143 100 999
  144 10 100
  151 5 50
  177 10 100
  211 5 50
  231 5 50
  237 10 100
  261 30 300
  262 5 50
  321 20 200
  322 5 50
  353 25 250
//