ACCESSION: MSBNK-LCSB-LU079506
RECORD_TITLE: 6-Pentyl-2H-pyran-2-one; LC-ESI-QFT; MS2; CE: 90; 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 8707
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8702
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 984072.75
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$SPLASH: splash10-014i-9000000000-b1099448a6fad605155d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.27
  53.0386 C4H5+ 1 53.0386 1.25
  55.0179 C3H3O+ 1 55.0178 0.75
  55.0543 C4H7+ 1 55.0542 0.67
  57.0335 C3H5O+ 1 57.0335 -0.38
  65.0386 C5H5+ 1 65.0386 -0.07
  67.0542 C5H7+ 1 67.0542 -0.08
  69.0335 C4H5O+ 1 69.0335 -0.28
  69.0698 C5H9+ 1 69.0699 -0.84
  79.0179 C5H3O+ 1 79.0178 0.22
  79.0543 C6H7+ 1 79.0542 0.4
  81.0699 C6H9+ 1 81.0699 -0.25
  82.0414 C5H6O+ 1 82.0413 0.77
  83.0492 C5H7O+ 1 83.0491 0.16
  91.0543 C7H7+ 1 91.0542 0.92
  93.0335 C6H5O+ 1 93.0335 0.62
  93.07 C7H9+ 1 93.0699 1.19
  95.0492 C6H7O+ 1 95.0491 0.58
  97.0285 C5H5O2+ 1 97.0284 0.48
  105.07 C8H9+ 1 105.0699 1.42
  107.0492 C7H7O+ 1 107.0491 0.13
  110.0364 C6H6O2+ 1 110.0362 1.14
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0023 11060.8 130
  53.0386 15878.3 186
  55.0179 53487.2 629
  55.0543 51856.7 610
  57.0335 5351.5 63
  65.0386 84855.1 999
  67.0542 79962.4 941
  69.0335 67220.9 791
  69.0698 4860 57
  79.0179 21575.6 254
  79.0543 64771.1 762
  81.0699 17984.5 211
  82.0414 10581 124
  83.0492 33759.1 397
  91.0543 17292.2 203
  93.0335 7566.7 89
  93.07 10019.3 117
  95.0492 27145.7 319
  97.0285 65343.8 769
  105.07 2435.9 28
  107.0492 9815.7 115
  110.0364 9631.3 113
//