ACCESSION: MSBNK-LCSB-LU060304
RECORD_TITLE: 1-(4-Methoxyphenyl)-1-pentene-3-one; LC-ESI-QFT; MS2; CE: 60; 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 8873
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8871
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6450887.34375
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-1900000000-2d8496150aaffb14d7cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.8
55.0179 C3H3O+ 1 55.0178 0.94
55.0543 C4H7+ 1 55.0542 0.79
57.0335 C3H5O+ 1 57.0335 0.62
59.0492 C3H7O+ 1 59.0491 0.92
65.0386 C5H5+ 1 65.0386 -0.14
69.0335 C4H5O+ 1 69.0335 0.01
78.0463 C6H6+ 1 78.0464 -1.44
79.0542 C6H7+ 1 79.0542 0.18
83.0492 C5H7O+ 1 83.0491 0.4
91.0543 C7H7+ 1 91.0542 0.27
93.07 C7H9+ 1 93.0699 1.12
94.0414 C6H6O+ 1 94.0413 1.06
95.0491 C6H7O+ 1 95.0491 0.02
103.0542 C8H7+ 1 103.0542 -0.23
105.0699 C8H9+ 1 105.0699 0.65
106.0414 C7H6O+ 1 106.0413 0.33
107.0493 C7H7O+ 1 107.0491 1.07
108.0571 C7H8O+ 1 108.057 1.17
109.065 C7H9O+ 1 109.0648 1.89
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.55
117.0699 C9H9+ 1 117.0699 0.32
118.042 C8H6O+ 1 118.0413 6.17
119.0492 C8H7O+ 1 119.0491 0.45
120.0573 C8H8O+ 1 120.057 2.39
121.0648 C8H9O+ 1 121.0648 0.45
125.0596 C7H9O2+ 1 125.0597 -0.47
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 0.33
130.0778 C10H10+ 1 130.0777 0.58
131.0491 C9H7O+ 1 131.0491 -0.15
131.0856 C10H11+ 1 131.0855 0.25
132.057 C9H8O+ 1 132.057 -0.02
133.0649 C9H9O+ 1 133.0648 1.04
134.0727 C9H10O+ 1 134.0726 0.48
135.0441 C8H7O2+ 1 135.0441 0.45
135.0805 C9H11O+ 1 135.0804 0.61
137.0596 C8H9O2+ 1 137.0597 -0.85
140.0619 C11H8+ 1 140.0621 -1.02
141.0699 C11H9+ 1 141.0699 0.3
142.0778 C11H10+ 1 142.0777 0.86
143.0493 C10H7O+ 1 143.0491 0.82
143.0856 C11H11+ 1 143.0855 0.76
144.0573 C10H8O+ 1 144.057 2
145.0648 C10H9O+ 1 145.0648 0.32
147.0441 C9H7O2+ 1 147.0441 0.52
147.0804 C10H11O+ 1 147.0804 -0.47
149.0598 C9H9O2+ 1 149.0597 0.75
157.0651 C11H9O+ 1 157.0648 1.98
158.0727 C11H10O+ 1 158.0726 0.63
159.0806 C11H11O+ 1 159.0804 0.84
161.0595 C10H9O2+ 1 161.0597 -1.25
161.0964 C11H13O+ 1 161.0961 2.2
162.0678 C10H10O2+ 1 162.0675 1.41
172.0883 C12H12O+ 1 172.0883 0.46
173.0963 C12H13O+ 1 173.0961 1.09
175.0753 C11H11O2+ 1 175.0754 -0.23
176.0831 C11H12O2+ 1 176.0832 -0.47
191.1068 C12H15O2+ 1 191.1067 0.7
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
53.0387 2736.3 1
55.0179 3345.2 2
55.0543 16894.4 11
57.0335 509981.6 356
59.0492 2507.3 1
65.0386 3093 2
69.0335 2657.6 1
78.0463 2344.5 1
79.0542 5828.5 4
83.0492 5741.9 4
91.0543 39209.4 27
93.07 3498.5 2
94.0414 1952.4 1
95.0491 10480.7 7
103.0542 4551.1 3
105.0699 22616.4 15
106.0414 2588 1
107.0493 6645.7 4
108.0571 1946.2 1
109.065 11551.6 8
115.0543 115586.6 80
116.0621 3230.5 2
117.0699 9543.2 6
118.042 2151.8 1
119.0492 4744.1 3
120.0573 9332.5 6
121.0648 339612.1 237
125.0596 3466.4 2
128.0621 62466.3 43
129.0699 54776.9 38
130.0778 110162.5 76
131.0491 7536.4 5
131.0856 6866.8 4
132.057 5713.4 3
133.0649 13161.2 9
134.0727 6198.9 4
135.0441 43553.2 30
135.0805 23454.6 16
137.0596 3833.9 2
140.0619 2711.7 1
141.0699 139753 97
142.0778 77350 54
143.0493 65608.9 45
143.0856 13706 9
144.0573 5318.3 3
145.0648 28010.2 19
147.0441 15452.6 10
147.0804 4730.5 3
149.0598 6203.8 4
157.0651 26072.4 18
158.0727 1429432 999
159.0806 42676.6 29
161.0595 8992.2 6
161.0964 3457 2
162.0678 13150.7 9
172.0883 7045.9 4
173.0963 73162.8 51
175.0753 8066.6 5
176.0831 2805.7 1
191.1068 69824.5 48
//
