ACCESSION: MSBNK-LCSB-LU021454
RECORD_TITLE: 4-Hydroxyacetophenone; 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 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 3095
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3093
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 26313748.9917
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$SPLASH: splash10-000f-9800000000-71dafc0fc3d38ef5af63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0397 C5H5- 1 65.0397 0.14
  67.019 C4H3O- 1 67.0189 1.16
  68.9982 C3HO2- 1 68.9982 0.22
  69.0346 C4H5O- 1 69.0346 0.75
  70.0061 C3H2O2- 1 70.006 1.38
  71.014 C3H3O2- 1 71.0139 1.43
  79.0189 C5H3O- 1 79.0189 -0.04
  79.9904 C4O2- 1 79.9904 0.72
  82.006 C4H2O2- 1 82.006 0.14
  92.0268 C6H4O- 1 92.0268 0.14
  93.0346 C6H5O- 1 93.0346 0.34
  95.0139 C5H3O2- 1 95.0139 0.28
  97.0295 C5H5O2- 1 97.0295 0.41
  106.006 C6H2O2- 1 106.006 0.09
  107.0141 C6H3O2- 1 107.0139 2.25
  108.0217 C6H4O2- 1 108.0217 0.27
  117.0347 C8H5O- 1 117.0346 0.6
  120.0216 C7H4O2- 1 120.0217 -0.33
  135.0452 C8H7O2- 1 135.0452 0.31
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0397 11835.5 3
  67.019 6042.3 1
  68.9982 16981 5
  69.0346 14174.3 4
  70.0061 7026.1 2
  71.014 9558.2 2
  79.0189 7031.5 2
  79.9904 3655.2 1
  82.006 29605.7 9
  92.0268 117652.9 36
  93.0346 3239967.5 999
  95.0139 597840.6 184
  97.0295 9005.3 2
  106.006 31200.4 9
  107.0141 4435 1
  108.0217 1549314.2 477
  117.0347 35026.6 10
  120.0216 43805.3 13
  135.0452 2150684.5 663
//