ACCESSION: MSBNK-LCSB-LU079502
RECORD_TITLE: 6-Pentyl-2H-pyran-2-one; LC-ESI-QFT; MS2; CE: 30; 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 8732
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8729
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 1665184.40625
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: splash10-014i-1900000000-b7300ca2c052e338de29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.53
65.0385 C5H5+ 1 65.0386 -0.65
67.0543 C5H7+ 1 67.0542 0.38
69.0698 C5H9+ 1 69.0699 -1.28
79.0542 C6H7+ 1 79.0542 0.11
81.0699 C6H9+ 1 81.0699 0.41
83.0492 C5H7O+ 1 83.0491 0.44
93.0336 C6H5O+ 1 93.0335 1.2
93.0699 C7H9+ 1 93.0699 0.61
95.0491 C6H7O+ 1 95.0491 -0.06
95.0853 C7H11+ 1 95.0855 -2.88
97.0285 C5H5O2+ 1 97.0284 1.03
97.0648 C6H9O+ 1 97.0648 0.47
99.0441 C5H7O2+ 1 99.0441 0
107.0492 C7H7O+ 1 107.0491 0.77
107.0858 C8H11+ 1 107.0855 2.33
110.0363 C6H6O2+ 1 110.0362 0.24
111.0441 C6H7O2+ 1 111.0441 0.14
121.0648 C8H9O+ 1 121.0648 0
121.1013 C9H13+ 1 121.1012 1.25
131.0856 C10H11+ 1 131.0855 0.94
139.112 C9H15O+ 1 139.1117 2.1
149.0962 C10H13O+ 1 149.0961 0.49
167.1068 C10H15O2+ 1 167.1067 0.7
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0543 9151.2 7
65.0385 2766.6 2
67.0543 26948.6 23
69.0698 9556.5 8
79.0542 18944.5 16
81.0699 22566.6 19
83.0492 12910.7 11
93.0336 2807.4 2
93.0699 21316.1 18
95.0491 2052.4 1
95.0853 2493.9 2
97.0285 43793.2 37
97.0648 5753.3 4
99.0441 1941.1 1
107.0492 9190.7 7
107.0858 4226.5 3
110.0363 2482.8 2
111.0441 6496.3 5
121.0648 2552.2 2
121.1013 11699.4 10
131.0856 7116.2 6
139.112 2721.7 2
149.0962 4675 4
167.1068 1157462.5 999
//
