ACCESSION: MSBNK-LCSB-LU045156
RECORD_TITLE: 3-Ethylphenol; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 451
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5500
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5498
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3-Ethylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀O
CH$EXACT_MASS: 122.0732
CH$SMILES: CCC1=CC=CC(O)=C1
CH$IUPAC: InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
CH$LINK: CAS 620-17-7
CH$LINK: CHEBI 34332
CH$LINK: KEGG C14386
CH$LINK: PUBCHEM CID:12101
CH$LINK: INCHIKEY HMNKTRSOROOSPP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11604

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.417 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 121.0659
MS$FOCUSED_ION: PRECURSOR_M/Z 121.0659
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9097560.700195
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-00di-0900000000-42788bd79b6787bb314e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0189 C4H3O- 1 67.0189 -0.12
  79.0552 C6H7- 1 79.0553 -1.47
  91.0551 C7H7- 1 91.0553 -1.92
  93.0711 C7H9- 1 93.071 1.17
  106.0423 C7H6O- 1 106.0424 -1.05
  119.0502 C8H7O- 1 119.0502 -0.38
  120.0581 C8H8O- 1 120.0581 0.42
  121.0659 C8H9O- 1 121.0659 0.19
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  67.0189 1911.5 5
  79.0552 2622.1 8
  91.0551 1867.5 5
  93.0711 2412.9 7
  106.0423 10499.7 32
  119.0502 8653.4 27
  120.0581 6304.2 19
  121.0659 318410.7 999
//