ACCESSION: MSBNK-LCSB-LU088301
RECORD_TITLE: 4-(4-Hydroxyphenyl)butan-2-one; LC-ESI-QFT; MS2; CE: 15; 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 7925
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7922
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 3685062.25
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-0900000000-88fdbceb66f414be26d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.2
53.0386 C4H5+ 1 53.0386 -0.14
55.0542 C4H7+ 1 55.0542 0.32
67.0543 C5H7+ 1 67.0542 0.42
77.0384 C6H5+ 1 77.0386 -1.64
91.0542 C7H7+ 1 91.0542 -0.43
95.0491 C6H7O+ 1 95.0491 -0.08
109.0284 C6H5O2+ 1 109.0284 -0.1
111.044 C6H7O2+ 1 111.0441 -0.29
119.0495 C8H7O+ 1 119.0491 3.23
119.0856 C9H11+ 1 119.0855 0.53
121.0649 C8H9O+ 1 121.0648 0.93
123.044 C7H7O2+ 1 123.0441 -0.18
137.0597 C8H9O2+ 1 137.0597 0.25
137.096 C9H13O+ 1 137.0961 -0.59
147.0805 C10H11O+ 1 147.0804 0.37
165.091 C10H13O2+ 1 165.091 0.06
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
51.0231 6607.8 1
53.0386 8393.7 2
55.0542 345159.4 84
67.0543 4134.6 1
77.0384 4438 1
91.0542 27254.1 6
95.0491 7951.5 1
109.0284 15704.5 3
111.044 39236.7 9
119.0495 4605.1 1
119.0856 83752.5 20
121.0649 4183.6 1
123.044 4084838.5 999
137.0597 300043.2 73
137.096 15032.7 3
147.0805 111314.9 27
165.091 1752343 428
//
