ACCESSION: MSBNK-LCSB-LU088306
RECORD_TITLE: 4-(4-Hydroxyphenyl)butan-2-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 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 7868
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7864
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 3166160.25
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-9700000000-1473b449571541a6c840
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.05
51.0229 C4H3+ 1 51.0229 -0.02
53.0022 C3HO+ 1 53.0022 0.59
53.0386 C4H5+ 1 53.0386 0.8
55.0179 C3H3O+ 1 55.0178 0.55
55.0543 C4H7+ 1 55.0542 0.67
65.0386 C5H5+ 1 65.0386 -0.17
67.0542 C5H7+ 1 67.0542 -0.14
77.0386 C6H5+ 1 77.0386 -0.26
79.0542 C6H7+ 1 79.0542 0.2
81.0335 C5H5O+ 1 81.0335 0.53
81.07 C6H9+ 1 81.0699 1.27
91.0542 C7H7+ 1 91.0542 0.24
93.0334 C6H5O+ 1 93.0335 -0.62
93.07 C7H9+ 1 93.0699 0.85
94.0414 C6H6O+ 1 94.0413 0.87
95.0492 C6H7O+ 1 95.0491 0.33
103.0543 C8H7+ 1 103.0542 0.5
104.0621 C8H8+ 1 104.0621 0.68
105.0336 C7H5O+ 1 105.0335 0.8
107.0491 C7H7O+ 1 107.0491 -0.27
109.0285 C6H5O2+ 1 109.0284 0.46
109.0649 C7H9O+ 1 109.0648 0.66
110.0363 C6H6O2+ 1 110.0362 0.77
111.0441 C6H7O2+ 1 111.0441 0.32
115.0543 C9H7+ 1 115.0542 0.24
117.0699 C9H9+ 1 117.0699 -0.07
119.0492 C8H7O+ 1 119.0491 0.73
119.0857 C9H11+ 1 119.0855 1.55
123.0441 C7H7O2+ 1 123.0441 0.07
128.0622 C10H8+ 1 128.0621 1.44
131.0491 C9H7O+ 1 131.0491 -0.31
132.057 C9H8O+ 1 132.057 0.07
133.065 C9H9O+ 1 133.0648 1.35
137.0597 C8H9O2+ 1 137.0597 0.25
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
50.0151 17687.5 11
51.0229 28586.8 18
53.0022 14809.3 9
53.0386 150224.7 97
55.0179 72585.3 47
55.0543 331293.8 215
65.0386 155537.6 101
67.0542 328347.4 213
77.0386 298387.1 194
79.0542 31327 20
81.0335 33944 22
81.07 7966.7 5
91.0542 386582.5 251
93.0334 4452 2
93.07 4974.8 3
94.0414 8720.5 5
95.0492 585387.9 380
103.0543 35761.8 23
104.0621 22399.4 14
105.0336 266964.2 173
107.0491 18361.3 11
109.0285 7171.7 4
109.0649 7395.9 4
110.0363 16907.1 10
111.0441 18918.8 12
115.0543 15423.7 10
117.0699 20322.6 13
119.0492 30329.7 19
119.0857 11652.3 7
123.0441 1536153.4 999
128.0622 5060.4 3
131.0491 15811.2 10
132.057 7251.1 4
133.065 3790.3 2
137.0597 16763.2 10
//
