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MassBank Record: MSBNK-LCSB-LU071703

epsilon-Decalactone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU071703
RECORD_TITLE: epsilon-Decalactone; LC-ESI-QFT; MS2; CE: 45; 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 717
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 9267
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9264
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: epsilon-Decalactone
CH$NAME: 7-butyloxepan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H18O2
CH$EXACT_MASS: 170.1307
CH$SMILES: CCCCC1CCCCC(=O)O1
CH$IUPAC: InChI=1S/C10H18O2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h9H,2-8H2,1H3
CH$LINK: CAS 5579-78-2
CH$LINK: PUBCHEM CID:62583
CH$LINK: INCHIKEY YKVIWISPFDZYOW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56345

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.660 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 171.138
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1538225.40625
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$SPLASH: splash10-05fr-9500000000-d35b3f1793e6dd96d46c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.24
  57.0335 C3H5O+ 1 57.0335 0.15
  57.0699 C4H9+ 1 57.0699 0.14
  67.0542 C5H7+ 1 67.0542 -0.47
  69.0698 C5H9+ 1 69.0699 -1.1
  71.0491 C4H7O+ 1 71.0491 -0.58
  73.0284 C3H5O2+ 1 73.0284 -0.48
  83.0855 C6H11+ 1 83.0855 0.21
  85.0647 C5H9O+ 1 85.0648 -0.88
  99.0441 C5H7O2+ 1 99.0441 0.67
  101.0597 C5H9O2+ 1 101.0597 0.27
  109.1011 C8H13+ 1 109.1012 -0.28
  115.0754 C6H11O2+ 1 115.0754 -0.05
  129.0909 C7H13O2+ 1 129.091 -0.94
  171.138 C10H19O2+ 1 171.138 0.16
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0542 12010.6 40
  57.0335 22774.8 76
  57.0699 291867.1 978
  67.0542 5576.3 18
  69.0698 2340.9 7
  71.0491 3369.7 11
  73.0284 218970.3 734
  83.0855 19490.3 65
  85.0647 4905.5 16
  99.0441 2770.2 9
  101.0597 49482.5 165
  109.1011 9402.9 31
  115.0754 4838.6 16
  129.0909 17534.4 58
  171.138 297987 999
//

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