ACCESSION: MSBNK-Eawag_Additional_Specs-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: Schymanski, E. L.; Singer, H. P.; Longrée, P.; Loos, M.; Ruff, M.; Stravs, M. A.; Vidal, C. R.; Hollender, J. Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry. Environmental Science & Technology 2014, 48 (3), 1811–8. DOI:10.1021/es4044374
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$LINK: COMPTOX DTXSID4062850
CH$LINK: PUBCHEM CID:18380
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: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: WHOLE RMassBank & MOLGEN-MS/MS

PK$SPLASH: splash10-014i-0090000000-a86e3ad17582cd49f342
PK$ANNOTATION: m/z int. subformula/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
//