ACCESSION: MSBNK-LCSB-LU088303
RECORD_TITLE: 4-(4-Hydroxyphenyl)butan-2-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 883
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7929
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7926
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-(4-Hydroxyphenyl)butan-2-one
CH$NAME: 4-(4-Hydroxyphenyl)-2-butanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12O2
CH$EXACT_MASS: 164.0837
CH$SMILES: CC(=O)CCC1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3
CH$LINK: CAS
5471-51-2
CH$LINK: CHEBI
68656
CH$LINK: PUBCHEM
CID:21648
CH$LINK: INCHIKEY
NJGBTKGETPDVIK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
20347
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 15.236 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 165.091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2751148.25
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: splash10-00di-1900000000-34456c95cb111c904730
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 4.17
53.0022 C3HO+ 1 53.0022 0.95
53.0386 C4H5+ 1 53.0386 0
55.0543 C4H7+ 1 55.0542 0.67
65.0386 C5H5+ 1 65.0386 0.3
67.0542 C5H7+ 1 67.0542 -0.49
77.0386 C6H5+ 1 77.0386 -0.16
91.0542 C7H7+ 1 91.0542 0.24
95.0492 C6H7O+ 1 95.0491 0.41
105.0335 C7H5O+ 1 105.0335 0.36
107.0491 C7H7O+ 1 107.0491 -0.27
109.0284 C6H5O2+ 1 109.0284 0.32
109.0648 C7H9O+ 1 109.0648 -0.11
109.1012 C8H13+ 1 109.1012 0.58
111.0441 C6H7O2+ 1 111.0441 0.12
117.07 C9H9+ 1 117.0699 0.78
119.0493 C8H7O+ 1 119.0491 1.3
119.0856 C9H11+ 1 119.0855 0.98
123.0441 C7H7O2+ 1 123.0441 0
137.0598 C8H9O2+ 1 137.0597 0.58
137.0963 C9H13O+ 1 137.0961 1.75
147.0805 C10H11O+ 1 147.0804 0.16
150.0674 C9H10O2+ 1 150.0675 -1.05
165.0911 C10H13O2+ 1 165.091 0.43
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
51.0231 6998.5 1
53.0022 4945.3 1
53.0386 16982.2 3
55.0543 594343.9 127
65.0386 5602.9 1
67.0542 24153.9 5
77.0386 6039 1
91.0542 114339.2 24
95.0492 63895 13
105.0335 13861.9 2
107.0491 9104.4 1
109.0284 24466 5
109.0648 6490.3 1
109.1012 5595.4 1
111.0441 52407.6 11
117.07 8759.5 1
119.0493 26990.6 5
119.0856 110841.5 23
123.0441 4671768 999
137.0598 272738.1 58
137.0963 15599.4 3
147.0805 86632.9 18
150.0674 4987.4 1
165.0911 322453.7 68
//
