ACCESSION: MSBNK-LCSB-LU060305
RECORD_TITLE: 1-(4-Methoxyphenyl)-1-pentene-3-one; LC-ESI-QFT; MS2; CE: 75; 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 8855
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8853
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 4923840.25
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-2900000000-1088fd3ffddac50d80b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.3
55.0179 C3H3O+ 1 55.0178 0.25
55.0543 C4H7+ 1 55.0542 0.58
57.0335 C3H5O+ 1 57.0335 0.69
59.0491 C3H7O+ 1 59.0491 -0.18
65.0386 C5H5+ 1 65.0386 0.8
67.0542 C5H7+ 1 67.0542 0.21
69.0334 C4H5O+ 1 69.0335 -1.76
77.0385 C6H5+ 1 77.0386 -0.93
78.0464 C6H6+ 1 78.0464 0.12
79.0543 C6H7+ 1 79.0542 0.95
83.0492 C5H7O+ 1 83.0491 0.4
91.0543 C7H7+ 1 91.0542 0.85
92.0256 C6H4O+ 1 92.0257 -1.03
93.0699 C7H9+ 1 93.0699 0.63
94.0413 C6H6O+ 1 94.0413 -0.24
95.0492 C6H7O+ 1 95.0491 0.26
102.0465 C8H6+ 1 102.0464 1.08
103.0542 C8H7+ 1 103.0542 0.14
105.0335 C7H5O+ 1 105.0335 -0.29
105.07 C8H9+ 1 105.0699 0.79
106.0415 C7H6O+ 1 106.0413 1.62
107.0492 C7H7O+ 1 107.0491 0.57
108.057 C7H8O+ 1 108.057 0.18
109.0648 C7H9O+ 1 109.0648 0.28
115.0543 C9H7+ 1 115.0542 0.71
116.062 C9H8+ 1 116.0621 -0.37
117.0699 C9H9+ 1 117.0699 0.25
118.0415 C8H6O+ 1 118.0413 1.78
119.0493 C8H7O+ 1 119.0491 1.16
120.0571 C8H8O+ 1 120.057 0.73
121.0648 C8H9O+ 1 121.0648 0.45
127.0539 C10H7+ 1 127.0542 -2.48
128.0621 C10H8+ 1 128.0621 0.42
129.0699 C10H9+ 1 129.0699 0.44
130.0778 C10H10+ 1 130.0777 0.93
131.0492 C9H7O+ 1 131.0491 0.2
131.0857 C10H11+ 1 131.0855 1.53
132.057 C9H8O+ 1 132.057 -0.02
133.0647 C9H9O+ 1 133.0648 -0.34
134.0726 C9H10O+ 1 134.0726 -0.2
135.0441 C8H7O2+ 1 135.0441 0.34
135.0806 C9H11O+ 1 135.0804 1.18
140.0622 C11H8+ 1 140.0621 1.16
141.0699 C11H9+ 1 141.0699 0.41
142.0413 C10H6O+ 1 142.0413 0.06
142.0778 C11H10+ 1 142.0777 0.75
143.0492 C10H7O+ 1 143.0491 0.72
144.0573 C10H8O+ 1 144.057 2.11
145.065 C10H9O+ 1 145.0648 1.27
147.0442 C9H7O2+ 1 147.0441 0.83
147.0804 C10H11O+ 1 147.0804 -0.37
157.065 C11H9O+ 1 157.0648 1.39
158.0727 C11H10O+ 1 158.0726 0.73
159.0806 C11H11O+ 1 159.0804 0.84
160.052 C10H8O2+ 1 160.0519 0.53
161.0596 C10H9O2+ 1 161.0597 -0.69
162.0679 C10H10O2+ 1 162.0675 2.44
172.0884 C12H12O+ 1 172.0883 0.82
173.0962 C12H13O+ 1 173.0961 0.39
175.0755 C11H11O2+ 1 175.0754 0.9
176.0832 C11H12O2+ 1 176.0832 0.13
191.1068 C12H15O2+ 1 191.1067 0.7
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
53.0386 11784.3 18
55.0179 3801.3 5
55.0543 13914.3 21
57.0335 316345.1 498
59.0491 2027.8 3
65.0386 5768.4 9
67.0542 2078 3
69.0334 2424.6 3
77.0385 4208.6 6
78.0464 12086.9 19
79.0543 14941.8 23
83.0492 3204.2 5
91.0543 91698.3 144
92.0256 2728.5 4
93.0699 6725.4 10
94.0413 8570.2 13
95.0492 30569.6 48
102.0465 2501.2 3
103.0542 12535.6 19
105.0335 1978.8 3
105.07 24846.6 39
106.0415 5117.1 8
107.0492 9148.7 14
108.057 5138.6 8
109.0648 12423 19
115.0543 358493.5 565
116.062 6024 9
117.0699 10984.7 17
118.0415 3679.6 5
119.0493 21565.4 34
120.0571 11702.1 18
121.0648 312305.5 492
127.0539 2397.3 3
128.0621 82728.1 130
129.0699 134894.7 212
130.0778 140415.2 221
131.0492 8828.3 13
131.0857 2640.7 4
132.057 3412.6 5
133.0647 14925.1 23
134.0726 5814.7 9
135.0441 20600.2 32
135.0806 11556.1 18
140.0622 5180.8 8
141.0699 119759.3 188
142.0413 5136 8
142.0778 52498.7 82
143.0492 117923.6 185
144.0573 10077.9 15
145.065 28771.5 45
147.0442 32624.7 51
147.0804 6913.9 10
157.065 44179.3 69
158.0727 633447.2 999
159.0806 20386.8 32
160.052 6794.1 10
161.0596 12175.5 19
162.0679 3301.5 5
172.0884 4428 6
173.0962 8774 13
175.0755 15096.2 23
176.0832 2478.7 3
191.1068 4197.3 6
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