MassBank Record: LU074956

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2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU074956
RECORD_TITLE: 2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 749
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3931
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3930

CH$NAME: 2',4',5'-Trihydroxybutyrophenone
CH$NAME: 2,4,5-Trihydroxybutyrophenone
CH$NAME: 1-(2,4,5-trihydroxyphenyl)butan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12O4
CH$EXACT_MASS: 196.0736
CH$SMILES: CCCC(=O)C1=CC(O)=C(O)C=C1O
CH$IUPAC: InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3
CH$LINK: CAS 1421-63-2
CH$LINK: PUBCHEM CID:15008
CH$LINK: INCHIKEY SRUQARLMFOLRDN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14286

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 15.334 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5132967.364258
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$SPLASH: splash10-00dj-5900000000-8695d865737480277ca3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.62
  65.0033 C4HO- 1 65.0033 0.13
  67.019 C4H3O- 1 67.0189 0.45
  69.0346 C4H5O- 1 69.0346 0.38
  79.0189 C5H3O- 1 79.0189 -0.01
  80.0268 C5H4O- 1 80.0268 0.54
  81.0346 C5H5O- 1 81.0346 -0.05
  83.0138 C4H3O2- 1 83.0139 -0.23
  84.0217 C4H4O2- 1 84.0217 -0.31
  85.0295 C4H5O2- 1 85.0295 -0.22
  95.0139 C5H3O2- 1 95.0139 0.23
  97.0296 C5H5O2- 1 97.0295 0.57
  97.0659 C6H9O- 1 97.0659 0.4
  107.0139 C6H3O2- 1 107.0139 0.14
  108.0217 C6H4O2- 1 108.0217 0.45
  111.0088 C5H3O3- 1 111.0088 0
  111.0816 C7H11O- 1 111.0815 0.54
  113.0242 C5H5O3- 1 113.0244 -1.95
  121.0295 C7H5O2- 1 121.0295 0.33
  123.0088 C6H3O3- 1 123.0088 0.46
  124.0166 C6H4O3- 1 124.0166 -0.07
  125.0244 C6H5O3- 1 125.0244 -0.22
  134.0373 C8H6O2- 1 134.0373 -0.22
  137.0243 C7H5O3- 1 137.0244 -1.08
  141.0195 C6H5O4- 1 141.0193 1.15
  148.0169 C8H4O3- 1 148.0166 2.09
  151.0037 C7H3O4- 1 151.0037 -0.06
  152.0116 C7H4O4- 1 152.0115 0.86
  165.0191 C8H5O4- 1 165.0193 -1.21
  166.0272 C8H6O4- 1 166.0272 0.01
  179.0353 C9H7O4- 1 179.035 1.68
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0189 19824.4 58
  65.0033 2807.9 8
  67.019 39752.3 117
  69.0346 111791.6 330
  79.0189 19185.2 56
  80.0268 2720 8
  81.0346 12704.1 37
  83.0138 25487 75
  84.0217 2730.3 8
  85.0295 15831.6 46
  95.0139 287824.5 851
  97.0296 46690.1 138
  97.0659 18219 53
  107.0139 192289.8 569
  108.0217 6646.2 19
  111.0088 4456.6 13
  111.0816 4713.4 13
  113.0242 2325.4 6
  121.0295 3610.1 10
  123.0088 337567.5 999
  124.0166 221055.8 654
  125.0244 71407.7 211
  134.0373 2228.7 6
  137.0243 8337.7 24
  141.0195 3546 10
  148.0169 2476.5 7
  151.0037 92084 272
  152.0116 24772.1 73
  165.0191 4008.8 11
  166.0272 35438.4 104
  179.0353 4203.2 12
//