ACCESSION: MSBNK-Literature_Specs-LIT00030
RECORD_TITLE: CA8PE2C; LC-ESI-Q; MS2; 40 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.; 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$NAME: CA8PE2C
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₂₁H₃₂O₆
CH$EXACT_MASS: 380.2199
CH$SMILES: O=C(OC)CCCCCCCCc1ccc(OCCOCC(=O)OC)cc1
CH$IUPAC: InChI=1S/C21H32O6/c1-24-20(22)10-8-6-4-3-5-7-9-18-11-13-19(14-12-18)27-16-15-26-17-21(23)25-2/h11-14H,3-10,15-17H2,1-2H3
CH$LINK: INCHIKEY RKRJIGZOXDCZOF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40891656
CH$LINK: PUBCHEM CID:137628517

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$FOCUSED_ION: BASE_PEAK 381.2272
MS$FOCUSED_ION: PRECURSOR_M/Z 381.2272
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-00ya-2901000000-7107891ad3ad0d0999da
PK$ANNOTATION: m/z formula putative_smiles
  337 C21H33O6+ [M+H]+
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55 5 50
  59 5 50
  69 10 100
  83 5 50
  97 65 650
  98 5 50
  111 20 200
  117 40 400
  121 10 100
  139 100 999
  140 15 150
  151 15 150
  171 100 999
  172 10 100
  211 15 150
  349 25 250
  350 5 50
  361 10 100
//