ACCESSION: MSBNK-LCSB-LU079504
RECORD_TITLE: 6-Pentyl-2H-pyran-2-one; 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 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 8768
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8764
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 486443.5
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-9100000000-1b19e3c79364cc780fab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.1
55.0179 C3H3O+ 1 55.0178 1.1
55.0543 C4H7+ 1 55.0542 0.87
57.0336 C3H5O+ 1 57.0335 1.29
65.0386 C5H5+ 1 65.0386 0.28
67.0542 C5H7+ 1 67.0542 0.04
69.0335 C4H5O+ 1 69.0335 -0.16
69.0699 C5H9+ 1 69.0699 -0.28
73.0283 C3H5O2+ 1 73.0284 -1.05
79.0179 C5H3O+ 1 79.0178 1.18
79.0542 C6H7+ 1 79.0542 0.11
81.0699 C6H9+ 1 81.0699 0.03
83.0492 C5H7O+ 1 83.0491 0.26
91.0542 C7H7+ 1 91.0542 -0.09
93.0337 C6H5O+ 1 93.0335 1.85
93.0699 C7H9+ 1 93.0699 0.61
95.0493 C6H7O+ 1 95.0491 1.39
95.0857 C7H11+ 1 95.0855 1.86
97.0285 C5H5O2+ 1 97.0284 0.64
97.0649 C6H9O+ 1 97.0648 1.26
105.07 C8H9+ 1 105.0699 1.35
107.0491 C7H7O+ 1 107.0491 0.05
107.0855 C8H11+ 1 107.0855 -0.03
110.0364 C6H6O2+ 1 110.0362 1.9
111.0441 C6H7O2+ 1 111.0441 0.62
121.0651 C8H9O+ 1 121.0648 2.83
121.1013 C9H13+ 1 121.1012 1.12
122.0365 C7H6O2+ 1 122.0362 2.6
131.0856 C10H11+ 1 131.0855 0.24
167.1068 C10H15O2+ 1 167.1067 0.97
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0386 5036.3 51
55.0179 16788.4 171
55.0543 29095.7 296
57.0336 3647.6 37
65.0386 28999.1 295
67.0542 81537.8 830
69.0335 16515.6 168
69.0699 9385.8 95
73.0283 3064.3 31
79.0179 3979.7 40
79.0542 56682 577
81.0699 31261.8 318
83.0492 49271.2 502
91.0542 7259.3 73
93.0337 13662.9 139
93.0699 23618 240
95.0493 10032.2 102
95.0857 4654.7 47
97.0285 98028.3 999
97.0649 8350.7 85
105.07 3402.5 34
107.0491 12857.1 131
107.0855 3399 34
110.0364 3385.4 34
111.0441 6249.3 63
121.0651 1876.8 19
121.1013 3727.9 37
122.0365 2085.1 21
131.0856 2813.3 28
167.1068 53280.4 542
//
