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MassBank Record: LIT00031

CA5PE2C; LC-ESI-Q; MS2; 40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LIT00031
RECORD_TITLE: CA5PE2C; 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$NAME: CA5PE2C
CH$NAME: 7-{4-[2-(carboxymethoxy)ethoxy]phenyl}heptanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C17H24O6
CH$EXACT_MASS: 324.1573
CH$SMILES: O=C(O)CCCCCCc1ccc(OCCOCC(=O)O)cc1
CH$IUPAC: InChI=1S/C17H24O6/c18-16(19)6-4-2-1-3-5-14-7-9-15(10-8-14)23-12-11-22-13-17(20)21/h7-10H,1-6,11-13H2,(H,18,19)(H,20,21)
CH$LINK: INCHIKEY INTYAEINDNYRNW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00891657
CH$LINK: PUBCHEM CID:137628409

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$FOCUSED_ION: BASE_PEAK 325.1646
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1646
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-0c29-2779000000-c3a9c9433d5ddf5edfae
PK$ANNOTATION: m/z formula putative_smiles
  325 C17H25O6+ [M+H]+
  353 C17H24O6Na+ [M+Na]+
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55 5 50
  69 15 150
  83 20 200
  103 20 200
  111 15 150
  121 20 200
  129 30 300
  147 15 150
  177 35 350
  187 10 100
  205 5 50
  223 60 600
  224 5 50
  261 65 650
  262 10 100
  307 100 999
  308 20 200
  325 15 150
  347 35 350
//

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