ACCESSION: MSBNK-LCSB-LU071705
RECORD_TITLE: epsilon-Decalactone; LC-ESI-QFT; MS2; CE: 75; 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 9205
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9201
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 1322791.8125
MS$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$SPLASH: splash10-0a4i-9000000000-aca0fbc4e0ebd5ea896d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.53
55.0543 C4H7+ 1 55.0542 0.86
57.0335 C3H5O+ 1 57.0335 0.49
57.0699 C4H9+ 1 57.0699 0.61
67.0543 C5H7+ 1 67.0542 1.12
71.0491 C4H7O+ 1 71.0491 -0.04
73.0284 C3H5O2+ 1 73.0284 -0.06
83.0856 C6H11+ 1 83.0855 0.3
85.0648 C5H9O+ 1 85.0648 -0.43
97.0076 C8H+ 1 97.0073 3.18
99.0442 C5H7O2+ 1 99.0441 0.98
101.0598 C5H9O2+ 1 101.0597 1.17
129.0911 C7H13O2+ 1 129.091 1.07
171.1382 C10H19O2+ 1 171.138 1.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
53.0023 9550.2 35
55.0543 42316.4 156
57.0335 22023.9 81
57.0699 269791.6 999
67.0543 1764.2 6
71.0491 2792.4 10
73.0284 155498 575
83.0856 15198.6 56
85.0648 2521.5 9
97.0076 3501.5 12
99.0442 13016.3 48
101.0598 22657.5 83
129.0911 3382.3 12
171.1382 6395.7 23
//
