ACCESSION: MSBNK-LCSB-LU021456
RECORD_TITLE: 4-Hydroxyacetophenone; 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 214
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3098
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3095
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 4-Hydroxyacetophenone
CH$NAME: 4'-Hydroxyacetophenone
CH$NAME: 1-(4-hydroxyphenyl)ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H8O2
CH$EXACT_MASS: 136.0524
CH$SMILES: CC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
CH$LINK: CAS
70-70-2
CH$LINK: CHEBI
28032
CH$LINK: KEGG
C10700
CH$LINK: PUBCHEM
CID:7469
CH$LINK: INCHIKEY
TXFPEBPIARQUIG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7189
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 12.451 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 135.0451
MS$FOCUSED_ION: PRECURSOR_M/Z 135.0452
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27740004.70117
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: splash10-052f-9300000000-aa2eba24d2eeff37f1c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0033 C3HO- 1 53.0033 -0.35
65.0033 C4HO- 1 65.0033 0.28
65.0397 C5H5- 1 65.0397 -0.1
67.019 C4H3O- 1 67.0189 1.05
68.9983 C3HO2- 1 68.9982 0.77
69.0346 C4H5O- 1 69.0346 0.86
70.006 C3H2O2- 1 70.006 0.29
71.0138 C3H3O2- 1 71.0139 -0.07
79.019 C5H3O- 1 79.0189 0.54
79.9905 C4O2- 1 79.9904 1.11
80.9982 C4HO2- 1 80.9982 0.13
82.0061 C4H2O2- 1 82.006 0.32
92.0268 C6H4O- 1 92.0268 0.72
93.0346 C6H5O- 1 93.0346 0.42
95.0139 C5H3O2- 1 95.0139 0.28
97.0295 C5H5O2- 1 97.0295 0.26
106.006 C6H2O2- 1 106.006 0.16
107.0139 C6H3O2- 1 107.0139 0.89
108.0217 C6H4O2- 1 108.0217 0.27
117.0346 C8H5O- 1 117.0346 0.4
120.0217 C7H4O2- 1 120.0217 -0.2
135.0452 C8H7O2- 1 135.0452 0.42
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0033 4302.1 2
65.0033 4046 2
65.0397 74680.3 39
67.019 8780.9 4
68.9983 25778.6 13
69.0346 25339.1 13
70.006 5044.2 2
71.0138 17887.6 9
79.019 10692.2 5
79.9905 14642.7 7
80.9982 10825.2 5
82.0061 37173.6 19
92.0268 161788.5 85
93.0346 1892405.2 999
95.0139 929422.9 490
97.0295 16560.7 8
106.006 49885.9 26
107.0139 8639.7 4
108.0217 1073431.4 566
117.0346 41029.3 21
120.0217 11700.5 6
135.0452 180143.1 95
//
