ACCESSION: MSBNK-LCSB-LU079501
RECORD_TITLE: 6-Pentyl-2H-pyran-2-one; LC-ESI-QFT; MS2; CE: 15; 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 795
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8780
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8775
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 6-Pentyl-2H-pyran-2-one
CH$NAME: 6-pentylpyran-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H14O2
CH$EXACT_MASS: 166.0994
CH$SMILES: CCCCCC1=CC=CC(=O)O1
CH$IUPAC: InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
CH$LINK: CAS
27593-23-3
CH$LINK: CHEBI
66729
CH$LINK: PUBCHEM
CID:33960
CH$LINK: INCHIKEY
MAUFTTLGOUBZNA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
31302
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 16.695 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 167.1067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1357450.75
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: splash10-014i-1900000000-2369c96be1fbd99bcec9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -1.26
55.0542 C4H7+ 1 55.0542 -0.3
57.0335 C3H5O+ 1 57.0335 0.49
67.0543 C5H7+ 1 67.0542 0.38
69.0698 C5H9+ 1 69.0699 -0.84
71.0491 C4H7O+ 1 71.0491 -0.01
79.0541 C6H7+ 1 79.0542 -1.05
81.0699 C6H9+ 1 81.0699 0.6
83.0491 C5H7O+ 1 83.0491 -0.39
91.0542 C7H7+ 1 91.0542 -0.59
93.0334 C6H5O+ 1 93.0335 -1.34
93.0699 C7H9+ 1 93.0699 0.45
97.0284 C5H5O2+ 1 97.0284 0.17
97.0649 C6H9O+ 1 97.0648 1.49
99.044 C5H7O2+ 1 99.0441 -0.69
107.0491 C7H7O+ 1 107.0491 -0.37
107.0856 C8H11+ 1 107.0855 0.4
111.0442 C6H7O2+ 1 111.0441 1.37
121.065 C8H9O+ 1 121.0648 1.95
121.1014 C9H13+ 1 121.1012 1.44
131.0857 C10H11+ 1 131.0855 1.29
139.1117 C9H15O+ 1 139.1117 -0.31
149.0959 C10H13O+ 1 149.0961 -1.56
167.1067 C10H15O2+ 1 167.1067 0.33
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0178 2333.7 2
55.0542 8016.3 9
57.0335 2702.5 3
67.0543 21399 24
69.0698 6206.2 7
71.0491 2455.7 2
79.0541 15063.5 17
81.0699 18325.7 21
83.0491 12610.5 14
91.0542 2755.7 3
93.0334 3374.3 3
93.0699 15875.1 18
97.0284 29400.2 34
97.0649 4399.5 5
99.044 1648 1
107.0491 7465.3 8
107.0856 6330.8 7
111.0442 9702.2 11
121.065 2318.2 2
121.1014 7861.5 9
131.0857 4327.8 5
139.1117 2669.9 3
149.0959 3848.8 4
167.1067 862779.3 999
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