ACCESSION: MSBNK-LCSB-LU060302
RECORD_TITLE: 1-(4-Methoxyphenyl)-1-pentene-3-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 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 8920
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8918
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 5712350
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: splash10-0006-0900000000-474640864035243b6f71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0335 C3H5O+ 1 57.0335 0.22
83.0492 C5H7O+ 1 83.0491 0.49
115.0542 C9H7+ 1 115.0542 -0.08
117.0698 C9H9+ 1 117.0699 -0.92
121.0648 C8H9O+ 1 121.0648 0.07
131.0854 C10H11+ 1 131.0855 -1.03
135.0441 C8H7O2+ 1 135.0441 0.11
135.0803 C9H11O+ 1 135.0804 -1.31
141.0698 C11H9+ 1 141.0699 -0.67
142.0777 C11H10+ 1 142.0777 0
143.0857 C11H11+ 1 143.0855 1.19
145.0648 C10H9O+ 1 145.0648 -0.2
145.1007 C11H13+ 1 145.1012 -3.42
147.0805 C10H11O+ 1 147.0804 0.36
149.0598 C9H9O2+ 1 149.0597 0.45
157.0648 C11H9O+ 1 157.0648 0.13
158.0727 C11H10O+ 1 158.0726 0.44
159.0805 C11H11O+ 1 159.0804 0.08
161.0958 C11H13O+ 1 161.0961 -1.69
162.0675 C10H10O2+ 1 162.0675 -0.29
163.1115 C11H15O+ 1 163.1117 -1.53
173.0962 C12H13O+ 1 173.0961 0.65
176.0836 C11H12O2+ 1 176.0832 2.3
191.1067 C12H15O2+ 1 191.1067 0.14
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
57.0335 321552.8 97
83.0492 5593.3 1
115.0542 4347.3 1
117.0698 3331 1
121.0648 75883.3 23
131.0854 4317.2 1
135.0441 46553.8 14
135.0803 10214.7 3
141.0698 25507.7 7
142.0777 19806.9 6
143.0857 14682.7 4
145.0648 3992.4 1
145.1007 3719.3 1
147.0805 8339 2
149.0598 8448.4 2
157.0648 6803.9 2
158.0727 1019002.7 309
159.0805 20743.3 6
161.0958 4878.3 1
162.0675 4732.6 1
163.1115 7732.5 2
173.0962 682294.6 207
176.0836 3423.2 1
191.1067 3288466.2 999
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