ACCESSION: MSBNK-LCSB-LU088302
RECORD_TITLE: 4-(4-Hydroxyphenyl)butan-2-one; LC-ESI-QFT; MS2; CE: 30; 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 7919
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7916
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4749063.5
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$SPLASH: splash10-00di-0900000000-f2f9b9d3173fc57cb4bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 2.75
  53.0387 C4H5+ 1 53.0386 1.59
  55.0543 C4H7+ 1 55.0542 0.53
  77.0385 C6H5+ 1 77.0386 -1.15
  91.0542 C7H7+ 1 91.0542 -0.26
  95.0491 C6H7O+ 1 95.0491 -0.24
  109.0285 C6H5O2+ 1 109.0284 0.67
  111.0441 C6H7O2+ 1 111.0441 0.46
  119.0856 C9H11+ 1 119.0855 0.91
  123.0441 C7H7O2+ 1 123.0441 0.13
  137.0598 C8H9O2+ 1 137.0597 0.36
  137.096 C9H13O+ 1 137.0961 -0.48
  147.0805 C10H11O+ 1 147.0804 0.27
  165.0911 C10H13O2+ 1 165.091 0.43
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0231 6027.9 1
  53.0387 8395.5 2
  55.0543 311667.2 84
  77.0385 4777 1
  91.0542 25950.2 7
  95.0491 8030 2
  109.0285 16771.5 4
  111.0441 37917.5 10
  119.0856 74071.6 20
  123.0441 3677728.5 999
  137.0598 264399.6 71
  137.096 18942.7 5
  147.0805 92357.5 25
  165.0911 1538646.9 417
//