MassBank Record: ETS00010



 NP1EC (TENTATIVE); LC-ESI-ITFT; MS2; HCD60; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00010
RECORD_TITLE: NP1EC (TENTATIVE); LC-ESI-ITFT; MS2; HCD60; [M-H]-
DATE: 2017.06.26 (Created 2014.06.26)
AUTHORS: E. Schymanski, Dept. of Environmental Chemistry, Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: EL Schymanski, HP Singer, P Longree, M Loos, M Ruff, M Stravs, C Ripolles Vidal, J Hollender (2014) Environ. Sci. Technol. 48:1811-1818. DOI:10.1021/es4044374. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry
COMMENT: TENTATIVELY IDENTIFIED SPECTRUM ONLY!!!!!!!!!
COMMENT: Extracted (without noise removal) from ZUG_N: mz277_18_rt17_98_HCD60_NP1EC
COMMENT: CONFIDENCE Tentative identification: best match only (Level 3)

CH$NAME: NP1EC (TENTATIVE) CH$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$LINK: COMPTOX DTXSID4062850 SP$SAMPLE: LOCATION GAZ:00012936 GAZ:00113609 GAZ:00020260 GAZ:00112808 GAZ:00111676 GAZ:00020435 GAZ:00113773 GAZ:00012931 GAZ:00020374 GAZ:00020378 SP$SAMPLE: COMMENT Wastewater samples collected 10 different locations in Switzerland; details in SI of article.
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 NCE
MS$FOCUSED_ION: BASE_PEAK 277.1798 MS$FOCUSED_ION: PRECURSOR_M/Z 277.1798 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RMassBank & MOLGEN-MS/MS
PK$SPLASH: splash10-014i-0090000000-a86e3ad17582cd49f342 PK$ANNOTATION: m/z int. formula/loss (charge omitted for clarity) 147.0815 7702 C10H11O/-C7H14O2 161.0972 9285 C11H13O/-C6H12O2 175.1118 5270 C12H15O/-C5H10O2 219.1747 1178712 C15H23O/-C2H2O2 233.1903 16797 C16H25O/-CO2 277.1798 32119 C17H25O3 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 66.0942 5489 5 97.2706 5347 5 147.0815 7702 7 161.0972 9285 8 175.1118 5270 4 219.1747 1178712 999 233.1903 16797 14 277.1486 8408 7 277.1798 32119 27 //