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MassBank Record: LIT00039

NPEC1; LC-ESI-TOF; MS2; 45 V; [M-H]-

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

ACCESSION: LIT00039
RECORD_TITLE: NPEC1; LC-ESI-TOF; MS2; 45 V; [M-H]-
DATE: 2016.02.03 (Created 2013.04.16)
AUTHORS: E. Schymanski; retrieved from P.A. Lara-Martin et al. 2011
LICENSE: CC0
COPYRIGHT: Copyright (C) Elsevier 2011
PUBLICATION: Lara-Martn, P. A.; González-Mazo, E.; Brownawell, B. J. Multi-Residue Method for the Analysis of Synthetic Surfactants and Their Degradation Metabolites in Aquatic Systems by Liquid Chromatography–time-of-Flight-Mass Spectrometry. Journal of Chromatography A 2011, 1218 (30), 4799–807. DOI:10.1016/j.chroma.2011.02.031
COMMENT: Literature spectrum
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)
COMMENT: One of several possible homologues
COMMENT: Digitised from figure: approximate intensities

CH$NAME: NPEC1
CH$NAME: Nonylphenyl-monoethoxylate-carboxylic acid
CH$NAME: (4-nonylphenoxy)acetic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C17H26O3
CH$EXACT_MASS: 278.1882
CH$SMILES: O=C(O)COc1ccc(cc1)CCCCCCCCC
CH$IUPAC: InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)
CH$LINK: INCHIKEY NISAHDHKGPWBEM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4062850
CH$LINK: PUBCHEM CID:18380

AC$INSTRUMENT: LCT Micromass
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 V

MS$FOCUSED_ION: BASE_PEAK 277.1809
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1809
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures

PK$SPLASH: splash10-014i-0090000000-30a8d71d3ee760cacd2b
PK$ANNOTATION: m/z formula annotated_loss
  219.1749 C15H23O- [M-C2H2O2]-
  277.1735 C17H25O3- [M-H]-
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  112.9889 1 10
  219.1749 100 999
  220.1773 20 200
  236.1024 5 50
  277.1735 1 10
//

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