ACCESSION: MSBNK-LCSB-LU079505
RECORD_TITLE: 6-Pentyl-2H-pyran-2-one; 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 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 8742
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8737
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 713166.5
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: splash10-014j-9000000000-0f9ccb86c90d454fe753
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.69
53.0386 C4H5+ 1 53.0386 1.04
55.0179 C3H3O+ 1 55.0178 1.86
55.0543 C4H7+ 1 55.0542 1.15
57.0335 C3H5O+ 1 57.0335 0.69
65.0386 C5H5+ 1 65.0386 0.64
67.0543 C5H7+ 1 67.0542 0.83
69.0335 C4H5O+ 1 69.0335 0.17
69.0699 C5H9+ 1 69.0699 0.27
79.0179 C5H3O+ 1 79.0178 0.99
79.0543 C6H7+ 1 79.0542 0.88
81.07 C6H9+ 1 81.0699 1.16
82.0414 C5H6O+ 1 82.0413 1.04
83.0492 C5H7O+ 1 83.0491 0.71
91.0544 C7H7+ 1 91.0542 2.43
93.0336 C6H5O+ 1 93.0335 1.12
93.07 C7H9+ 1 93.0699 1.19
95.0492 C6H7O+ 1 95.0491 0.5
97.0285 C5H5O2+ 1 97.0284 1.27
105.07 C8H9+ 1 105.0699 1.49
107.0493 C7H7O+ 1 107.0491 1.55
107.0858 C8H11+ 1 107.0855 2.82
110.0364 C6H6O2+ 1 110.0362 1.49
111.0442 C6H7O2+ 1 111.0441 0.96
121.065 C8H9O+ 1 121.0648 1.95
167.107 C10H15O2+ 1 167.1067 1.98
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0022 3669.9 56
53.0386 6886.9 105
55.0179 21537 329
55.0543 33560.3 512
57.0335 3299.7 50
65.0386 36681.7 560
67.0543 57469 878
69.0335 28874.9 441
69.0699 7180.7 109
79.0179 7690.3 117
79.0543 45066 688
81.07 19456.5 297
82.0414 2138 32
83.0492 33543.9 512
91.0544 7448.2 113
93.0336 6744 103
93.07 8330 127
95.0492 10386.9 158
97.0285 65378.8 999
105.07 2329.1 35
107.0493 9361.3 143
107.0858 1757.8 26
110.0364 7530.5 115
111.0442 2888.9 44
121.065 1673.3 25
167.107 5895.9 90
//
