MassBank Record: LU074951

Home Search Record Index Data Privacy Imprint

2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-

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

ACCESSION: LU074951
RECORD_TITLE: 2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 15; 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 3922
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3921

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 5109812.259277
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$SPLASH: splash10-0002-0900000000-ffb17fb2b6ecaa14d3b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0346 C5H5O- 1 81.0346 -0.23
  107.0139 C6H3O2- 1 107.0139 0.42
  123.009 C6H3O3- 1 123.0088 1.51
  124.0166 C6H4O3- 1 124.0166 -0.07
  125.0245 C6H5O3- 1 125.0244 0.27
  151.0037 C7H3O4- 1 151.0037 0.14
  151.0767 C9H11O2- 1 151.0765 1.44
  152.0117 C7H4O4- 1 152.0115 1.36
  153.0562 C8H9O3- 1 153.0557 2.91
  166.0271 C8H6O4- 1 166.0272 -0.36
  167.0715 C9H11O3- 1 167.0714 0.71
  177.0557 C10H9O3- 1 177.0557 -0.37
  195.0663 C10H11O4- 1 195.0663 0.31
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  81.0346 3697 1
  107.0139 4380.8 1
  123.009 6837.7 2
  124.0166 21444.8 7
  125.0245 152223.3 52
  151.0037 55523.8 19
  151.0767 6110 2
  152.0117 8097.9 2
  153.0562 3268.9 1
  166.0271 21196.3 7
  167.0715 4960.2 1
  177.0557 4497.7 1
  195.0663 2895430 999
//