ACCESSION: MSBNK-LCSB-LU088305
RECORD_TITLE: 4-(4-Hydroxyphenyl)butan-2-one; 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 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 7921
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 3882522.3125
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$SPLASH: splash10-00di-5900000000-985d6cc0fc71f42d2403
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.12
  51.0231 C4H3+ 1 51.0229 2.82
  53.0022 C3HO+ 1 53.0022 -0.05
  53.0386 C4H5+ 1 53.0386 0.8
  55.0179 C3H3O+ 1 55.0178 0.55
  55.0543 C4H7+ 1 55.0542 0.6
  65.0386 C5H5+ 1 65.0386 -0.17
  67.0542 C5H7+ 1 67.0542 -0.14
  77.0386 C6H5+ 1 77.0386 -0.26
  79.0542 C6H7+ 1 79.0542 0.01
  81.0335 C5H5O+ 1 81.0335 0.16
  81.0699 C6H9+ 1 81.0699 -0.33
  91.0543 C7H7+ 1 91.0542 0.41
  93.0335 C6H5O+ 1 93.0335 0.04
  93.0701 C7H9+ 1 93.0699 2.07
  94.0413 C6H6O+ 1 94.0413 0.3
  95.0492 C6H7O+ 1 95.0491 0.33
  103.0542 C8H7+ 1 103.0542 -0.24
  104.062 C8H8+ 1 104.0621 -0.71
  105.0336 C7H5O+ 1 105.0335 0.58
  107.0491 C7H7O+ 1 107.0491 -0.13
  109.0285 C6H5O2+ 1 109.0284 0.67
  109.065 C7H9O+ 1 109.0648 1.64
  110.0363 C6H6O2+ 1 110.0362 0.29
  111.0441 C6H7O2+ 1 111.0441 0.39
  115.0542 C9H7+ 1 115.0542 -0.42
  117.0699 C9H9+ 1 117.0699 -0.01
  119.0492 C8H7O+ 1 119.0491 0.73
  119.0856 C9H11+ 1 119.0855 0.66
  123.0441 C7H7O2+ 1 123.0441 0.07
  128.0621 C10H8+ 1 128.0621 0.13
  131.0492 C9H7O+ 1 131.0491 0.39
  132.0569 C9H8O+ 1 132.057 -0.51
  133.0649 C9H9O+ 1 133.0648 0.78
  137.0598 C8H9O2+ 1 137.0597 0.58
  147.0804 C10H11O+ 1 147.0804 -0.46
  150.0677 C9H10O2+ 1 150.0675 0.99
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  50.0152 5513.6 1
  51.0231 8958.8 3
  53.0022 12156.5 4
  53.0386 106048.4 36
  55.0179 53339 18
  55.0543 481565.7 166
  65.0386 77508.2 26
  67.0542 283470.2 97
  77.0386 141710.6 48
  79.0542 20418.7 7
  81.0335 28841.4 9
  81.0699 10455 3
  91.0543 379342.9 130
  93.0335 7449.7 2
  93.0701 4764.1 1
  94.0413 8870.2 3
  95.0492 474560.1 163
  103.0542 28754.1 9
  104.062 19381.8 6
  105.0336 227808.9 78
  107.0491 22792.4 7
  109.0285 13028.2 4
  109.065 10085.5 3
  110.0363 12909.6 4
  111.0441 36543.1 12
  115.0542 9473.9 3
  117.0699 25686.2 8
  119.0492 56449.5 19
  119.0856 35502 12
  123.0441 2896836.5 999
  128.0621 3450.9 1
  131.0492 7381.7 2
  132.0569 10613.4 3
  133.0649 3462.2 1
  137.0598 59477.1 20
  147.0804 9609 3
  150.0677 3188.5 1
//