ACCESSION: MSBNK-LCSB-LU071704
RECORD_TITLE: epsilon-Decalactone; LC-ESI-QFT; MS2; CE: 60; 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 9232
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9227
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 1407259.75
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$SPLASH: splash10-0ab9-9100000000-ce81ea631e4562d39572
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.09
  55.0543 C4H7+ 1 55.0542 0.79
  57.0335 C3H5O+ 1 57.0335 1.02
  57.0699 C4H9+ 1 57.0699 0.67
  67.0542 C5H7+ 1 67.0542 -1.04
  69.0698 C5H9+ 1 69.0699 -0.77
  71.0491 C4H7O+ 1 71.0491 0.07
  73.0284 C3H5O2+ 1 73.0284 0.15
  83.0856 C6H11+ 1 83.0855 0.66
  85.0649 C5H9O+ 1 85.0648 0.82
  97.0074 C8H+ 1 97.0073 1.61
  99.044 C5H7O2+ 1 99.0441 -0.56
  101.0598 C5H9O2+ 1 101.0597 0.64
  109.1013 C8H13+ 1 109.1012 0.77
  115.0755 C6H11O2+ 1 115.0754 1.02
  129.091 C7H13O2+ 1 129.091 0
  171.138 C10H19O2+ 1 171.138 0.42
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0022 3140.8 10
  55.0543 27185.3 93
  57.0335 24023.9 82
  57.0699 290077.7 999
  67.0542 4886.6 16
  69.0698 1678.4 5
  71.0491 2630 9
  73.0284 195733.8 674
  83.0856 25684.7 88
  85.0649 4957.1 17
  97.0074 2106.8 7
  99.044 6281.6 21
  101.0598 42256.2 145
  109.1013 3590.4 12
  115.0755 2605.4 8
  129.091 9040.9 31
  171.138 52694.1 181
//