ACCESSION: MSBNK-LCSB-LU060303
RECORD_TITLE: 1-(4-Methoxyphenyl)-1-pentene-3-one; LC-ESI-QFT; MS2; CE: 45; 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 603
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8908
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8907
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 1-(4-Methoxyphenyl)-1-pentene-3-one
CH$NAME: 1-Penten-3-one, 1-(4-methoxyphenyl)-, (1E)-
CH$NAME: 1-(4-methoxyphenyl)pent-1-en-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄O₂
CH$EXACT_MASS: 190.0994
CH$SMILES: CCC(=O)C=CC1=CC=C(OC)C=C1
CH$IUPAC: InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3
CH$LINK: CAS 104-27-8
CH$LINK: PUBCHEM CID:61008
CH$LINK: INCHIKEY SLDQOBRACOQXGE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 54969

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.008 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 191.1067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6834866.125
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$SPLASH: splash10-0a4i-1900000000-c7c0da3aa39ae6a6a924
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.18
  55.0543 C4H7+ 1 55.0542 0.79
  57.0335 C3H5O+ 1 57.0335 0.35
  69.0336 C4H5O+ 1 69.0335 1.23
  83.0491 C5H7O+ 1 83.0491 -0.06
  91.0542 C7H7+ 1 91.0542 -0.65
  93.0698 C7H9+ 1 93.0699 -0.35
  95.0489 C6H7O+ 1 95.0491 -2.14
  105.0701 C8H9+ 1 105.0699 1.74
  107.0492 C7H7O+ 1 107.0491 0.29
  109.0648 C7H9O+ 1 109.0648 0.35
  115.0542 C9H7+ 1 115.0542 -0.61
  117.0699 C9H9+ 1 117.0699 -0.01
  120.057 C8H8O+ 1 120.057 0.04
  121.0648 C8H9O+ 1 121.0648 0.2
  128.0621 C10H8+ 1 128.0621 0.42
  129.0698 C10H9+ 1 129.0699 -0.27
  130.0778 C10H10+ 1 130.0777 0.69
  131.0493 C9H7O+ 1 131.0491 0.89
  131.0855 C10H11+ 1 131.0855 -0.22
  132.0573 C9H8O+ 1 132.057 2.18
  133.0648 C9H9O+ 1 133.0648 0.35
  134.0727 C9H10O+ 1 134.0726 0.6
  135.0441 C8H7O2+ 1 135.0441 0
  135.0804 C9H11O+ 1 135.0804 0.05
  137.0599 C8H9O2+ 1 137.0597 1.49
  141.0699 C11H9+ 1 141.0699 0.2
  142.0778 C11H10+ 1 142.0777 0.64
  143.0491 C10H7O+ 1 143.0491 -0.46
  143.0856 C11H11+ 1 143.0855 0.23
  144.0567 C10H8O+ 1 144.057 -1.81
  145.0649 C10H9O+ 1 145.0648 0.64
  145.1012 C11H13+ 1 145.1012 0.37
  147.0441 C9H7O2+ 1 147.0441 0.21
  147.0804 C10H11O+ 1 147.0804 -0.27
  149.0597 C9H9O2+ 1 149.0597 0.24
  149.0965 C10H13O+ 1 149.0961 2.44
  157.0649 C11H9O+ 1 157.0648 0.71
  158.0727 C11H10O+ 1 158.0726 0.25
  159.0804 C11H11O+ 1 159.0804 -0.02
  161.0961 C11H13O+ 1 161.0961 -0.17
  162.0676 C10H10O2+ 1 162.0675 0.28
  163.1119 C11H15O+ 1 163.1117 1.27
  172.0884 C12H12O+ 1 172.0883 0.73
  173.0962 C12H13O+ 1 173.0961 0.48
  175.075 C11H11O2+ 1 175.0754 -2.24
  176.0835 C11H12O2+ 1 176.0832 1.69
  191.1067 C12H15O2+ 1 191.1067 0.22
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  55.0179 2508.7 1
  55.0543 11690.8 5
  57.0335 687922.4 339
  69.0336 2296.8 1
  83.0491 7465 3
  91.0542 11612.7 5
  93.0698 2249.7 1
  95.0489 2088.8 1
  105.0701 7858.3 3
  107.0492 5630.4 2
  109.0648 5134.4 2
  115.0542 21156.9 10
  117.0699 6917.4 3
  120.057 3629.9 1
  121.0648 280691.3 138
  128.0621 23193.6 11
  129.0698 11637.9 5
  130.0778 24244.8 11
  131.0493 6551.4 3
  131.0855 7549.5 3
  132.0573 4541.1 2
  133.0648 6795.9 3
  134.0727 2436.6 1
  135.0441 59271.6 29
  135.0804 24902.2 12
  137.0599 3867.1 1
  141.0699 101674.4 50
  142.0778 68934.6 34
  143.0491 14595.9 7
  143.0856 34793 17
  144.0567 3062.1 1
  145.0649 16228.1 8
  145.1012 8374.2 4
  147.0441 2911 1
  147.0804 6494.8 3
  149.0597 13051 6
  149.0965 3199.1 1
  157.0649 10560.8 5
  158.0727 2024532.9 999
  159.0804 53987.6 26
  161.0961 8794.2 4
  162.0676 15057.4 7
  163.1119 4796.4 2
  172.0884 5099.3 2
  173.0962 412850.7 203
  175.075 4913 2
  176.0835 5261.8 2
  191.1067 752948.5 371
//