ACCESSION: MSBNK-LCSB-LU088304
RECORD_TITLE: 4-(4-Hydroxyphenyl)butan-2-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 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 7889
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7886
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 3947375.75
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: splash10-00di-2900000000-58edf7f1cedca77b51b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 2.67
53.0023 C3HO+ 1 53.0022 1.39
53.0386 C4H5+ 1 53.0386 0.44
55.0542 C4H7+ 1 55.0542 0.39
65.0385 C5H5+ 1 65.0386 -0.64
67.0542 C5H7+ 1 67.0542 -0.37
77.0385 C6H5+ 1 77.0386 -0.75
79.0543 C6H7+ 1 79.0542 0.68
81.0335 C5H5O+ 1 81.0335 0.34
81.0699 C6H9+ 1 81.0699 0.9
91.0542 C7H7+ 1 91.0542 0.16
93.0336 C6H5O+ 1 93.0335 0.77
95.0491 C6H7O+ 1 95.0491 0
103.0543 C8H7+ 1 103.0542 0.65
104.0621 C8H8+ 1 104.0621 0.75
105.0335 C7H5O+ 1 105.0335 0.29
107.049 C7H7O+ 1 107.0491 -0.91
109.0284 C6H5O2+ 1 109.0284 -0.03
109.065 C7H9O+ 1 109.0648 2.34
110.0362 C6H6O2+ 1 110.0362 -0.13
111.0441 C6H7O2+ 1 111.0441 -0.02
117.0698 C9H9+ 1 117.0699 -0.4
119.0492 C8H7O+ 1 119.0491 0.6
119.0856 C9H11+ 1 119.0855 0.53
123.044 C7H7O2+ 1 123.0441 -0.18
131.0493 C9H7O+ 1 131.0491 0.97
132.057 C9H8O+ 1 132.057 0.3
137.0597 C8H9O2+ 1 137.0597 0.25
147.0804 C10H11O+ 1 147.0804 -0.36
150.0677 C9H10O2+ 1 150.0675 1.29
165.091 C10H13O2+ 1 165.091 -0.31
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
51.0231 6632.5 1
53.0023 4658.6 1
53.0386 44658.3 11
55.0542 616068.9 153
65.0385 23932.3 5
67.0542 118963.7 29
77.0385 37169.3 9
79.0543 9458.7 2
81.0335 9929.4 2
81.0699 6281.2 1
91.0542 254300.5 63
93.0336 8274.1 2
95.0491 249400.3 62
103.0543 15919.3 3
104.0621 5100.6 1
105.0335 83187.5 20
107.049 16563.1 4
109.0284 16912.2 4
109.065 10659.3 2
110.0362 11118.8 2
111.0441 52273 13
117.0698 21191.6 5
119.0492 56490.8 14
119.0856 81745 20
123.044 4015118.2 999
131.0493 4505.7 1
132.057 8613.2 2
137.0597 166716 41
147.0804 42401.9 10
150.0677 7540.5 1
165.091 38929 9
//
