ACCESSION: MSBNK-Literature_Specs-LIT00029
RECORD_TITLE: A9PE2C; 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$NAME: A9PE2C
CH$NAME: NPEO1-OCH2COOCH3
CH$NAME: Nonylphenyl-ethoxylate-OCH2COOCH3
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C₂₀H₃₂O₄
CH$EXACT_MASS: 336.2300
CH$SMILES: O=C(OC)COCCOc1ccc(cc1)CCCCCCCCC
CH$IUPAC: InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)24-16-15-23-17-20(21)22-2/h11-14H,3-10,15-17H2,1-2H3
CH$LINK: INCHIKEY IKIJTQLMHCEGJB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80891655
CH$LINK: PUBCHEM CID:102004073

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$FOCUSED_ION: BASE_PEAK 337.2373
MS$FOCUSED_ION: PRECURSOR_M/Z 337.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-07p0-9632000000-1366852ac4fa3e9a602a
PK$ANNOTATION: m/z formula putative_smiles
  337 C20H33O4+ [M+H]+
  359 C20H32O4Na+ [M+Na]+
  375 C20H32O4K+ [M+K]+
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57 50 500
  59 10 100
  71 100 999
  73 5 50
  85 50 500
  87 5 50
  116 5 50
  117 85 850
  121 10 100
  127 30 300
  128 5 50
  151 20 200
  165 5 50
  211 60 600
  212 10 100
  255 5 50
  337 5 50
  359 35 350
  375 15 150
//