ACCESSION: MSBNK-LCSB-LU060306
RECORD_TITLE: 1-(4-Methoxyphenyl)-1-pentene-3-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 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 8827
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8825
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 5889811.75
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: splash10-066u-2900000000-c82719415f018967cc2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.43
55.0178 C3H3O+ 1 55.0178 -0.17
55.0542 C4H7+ 1 55.0542 -0.04
57.0335 C3H5O+ 1 57.0335 0.29
59.0492 C3H7O+ 1 59.0491 0.98
65.0386 C5H5+ 1 65.0386 -0.26
67.0542 C5H7+ 1 67.0542 -0.02
77.0385 C6H5+ 1 77.0386 -0.53
78.0464 C6H6+ 1 78.0464 -0.07
79.0542 C6H7+ 1 79.0542 -0.5
83.0489 C5H7O+ 1 83.0491 -2.36
91.0543 C7H7+ 1 91.0542 0.35
92.0256 C6H4O+ 1 92.0257 -0.45
93.0699 C7H9+ 1 93.0699 0.47
94.0413 C6H6O+ 1 94.0413 -0.15
95.0491 C6H7O+ 1 95.0491 0.02
102.0465 C8H6+ 1 102.0464 0.48
103.0542 C8H7+ 1 103.0542 -0.38
105.0336 C7H5O+ 1 105.0335 1.09
105.0699 C8H9+ 1 105.0699 0.36
106.0413 C7H6O+ 1 106.0413 0.11
107.0491 C7H7O+ 1 107.0491 -0.64
108.0569 C7H8O+ 1 108.057 -0.38
109.0649 C7H9O+ 1 109.0648 0.56
115.0543 C9H7+ 1 115.0542 0.25
116.062 C9H8+ 1 116.0621 -0.05
117.0699 C9H9+ 1 117.0699 -0.07
118.0413 C8H6O+ 1 118.0413 -0.23
119.0492 C8H7O+ 1 119.0491 0.45
120.0569 C8H8O+ 1 120.057 -0.35
121.0648 C8H9O+ 1 121.0648 0.26
125.0598 C7H9O2+ 1 125.0597 1.12
127.0542 C10H7+ 1 127.0542 -0.38
128.0621 C10H8+ 1 128.0621 0.07
129.0699 C10H9+ 1 129.0699 -0.03
130.0777 C10H10+ 1 130.0777 0.23
131.049 C9H7O+ 1 131.0491 -0.74
132.0569 C9H8O+ 1 132.057 -0.25
133.0649 C9H9O+ 1 133.0648 0.58
134.0726 C9H10O+ 1 134.0726 -0.09
135.0439 C8H7O2+ 1 135.0441 -1.13
135.0806 C9H11O+ 1 135.0804 0.95
140.0621 C11H8+ 1 140.0621 0.18
141.0699 C11H9+ 1 141.0699 0.09
142.0413 C10H6O+ 1 142.0413 -0.26
142.0778 C11H10+ 1 142.0777 0.43
143.0492 C10H7O+ 1 143.0491 0.29
144.0569 C10H8O+ 1 144.057 -0.22
145.0648 C10H9O+ 1 145.0648 0.32
147.0441 C9H7O2+ 1 147.0441 0.41
147.0803 C10H11O+ 1 147.0804 -1.2
157.0649 C11H9O+ 1 157.0648 0.42
158.0727 C11H10O+ 1 158.0726 0.44
159.0805 C11H11O+ 1 159.0804 0.65
160.0519 C10H8O2+ 1 160.0519 -0.04
161.0598 C10H9O2+ 1 161.0597 0.45
175.0753 C11H11O2+ 1 175.0754 -0.23
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
53.0386 16240.8 31
55.0178 5860.2 11
55.0542 9373.2 18
57.0335 131640.5 257
59.0492 2992.9 5
65.0386 14636.2 28
67.0542 2861.9 5
77.0385 5305.3 10
78.0464 34428.3 67
79.0542 13148.9 25
83.0489 2231.6 4
91.0543 136323.8 266
92.0256 6068.7 11
93.0699 4988.2 9
94.0413 11638.6 22
95.0491 48797.5 95
102.0465 7596.4 14
103.0542 16858.2 32
105.0336 2915.3 5
105.0699 20033.7 39
106.0413 9291 18
107.0491 3677.7 7
108.0569 3752.7 7
109.0649 6420.7 12
115.0543 510691.8 999
116.062 5115.7 10
117.0699 9901.8 19
118.0413 5077.2 9
119.0492 37892.5 74
120.0569 9657.8 18
121.0648 175228.8 342
125.0598 3296.1 6
127.0542 2257.4 4
128.0621 85417.6 167
129.0699 153003.9 299
130.0777 72875.9 142
131.049 10404.8 20
132.0569 4068.3 7
133.0649 19980.5 39
134.0726 5591.5 10
135.0439 4996.1 9
135.0806 3491.3 6
140.0621 4620.1 9
141.0699 80999.9 158
142.0413 4288.3 8
142.0778 23829.1 46
143.0492 66983.7 131
144.0569 15032 29
145.0648 15365.2 30
147.0441 16476.8 32
147.0803 4174.8 8
157.0649 47414.5 92
158.0727 172521.1 337
159.0805 7550 14
160.0519 9746.9 19
161.0598 9991.6 19
175.0753 10662.1 20
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