ACCESSION: MSBNK-LCSB-LU021455
RECORD_TITLE: 4-Hydroxyacetophenone; LC-ESI-QFT; MS2; CE: 75; 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 3092
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3090
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 26626541.86572
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-9400000000-6d00e00bc42eca285bf5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0032 C3HO- 1 53.0033 -2
65.0033 C4HO- 1 65.0033 -0.31
65.0397 C5H5- 1 65.0397 0.02
67.0191 C4H3O- 1 67.0189 2.3
68.9982 C3HO2- 1 68.9982 -0.66
69.0347 C4H5O- 1 69.0346 0.97
70.0061 C3H2O2- 1 70.006 1.06
71.0138 C3H3O2- 1 71.0139 -0.5
79.019 C5H3O- 1 79.0189 0.74
79.9904 C4O2- 1 79.9904 0.44
80.9984 C4HO2- 1 80.9982 2.21
82.0061 C4H2O2- 1 82.006 0.32
92.0268 C6H4O- 1 92.0268 0.72
93.0346 C6H5O- 1 93.0346 0.42
95.0139 C5H3O2- 1 95.0139 0.28
97.0296 C5H5O2- 1 97.0295 0.89
106.006 C6H2O2- 1 106.006 0.02
107.0139 C6H3O2- 1 107.0139 0.32
108.0217 C6H4O2- 1 108.0217 0.35
117.0347 C8H5O- 1 117.0346 0.73
120.0217 C7H4O2- 1 120.0217 0.05
135.0452 C8H7O2- 1 135.0452 0.31
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
53.0032 3799.9 1
65.0033 3904.9 1
65.0397 32017.2 12
67.0191 7591.1 2
68.9982 18647.6 7
69.0347 24192.7 9
70.0061 5170.6 1
71.0138 13427.3 5
79.019 9505.7 3
79.9904 7814.6 2
80.9984 3596.6 1
82.0061 42215 16
92.0268 158366.1 60
93.0346 2603483.2 999
95.0139 849003.4 325
97.0296 8631.4 3
106.006 44644.4 17
107.0139 5663.1 2
108.0217 1341804 514
117.0347 44946.6 17
120.0217 30832 11
135.0452 637848.8 244
//
