MassBank Record: LU074952

Home Search Record Index Data Privacy Imprint

2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-

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

ACCESSION: LU074952
RECORD_TITLE: 2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 30; 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 3919
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3918

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 15.334 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 5320859.32373
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$SPLASH: splash10-0002-0900000000-076bff415dae8cee944a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0346 C5H5O- 1 81.0346 0.05
  83.014 C4H3O2- 1 83.0139 1.24
  95.0138 C5H3O2- 1 95.0139 -0.97
  97.0294 C5H5O2- 1 97.0295 -0.85
  107.0139 C6H3O2- 1 107.0139 0.64
  122.0373 C7H6O2- 1 122.0373 0.05
  123.0087 C6H3O3- 1 123.0088 -0.29
  123.0817 C8H11O- 1 123.0815 1.43
  124.0166 C6H4O3- 1 124.0166 0.3
  125.0244 C6H5O3- 1 125.0244 0.14
  151.0037 C7H3O4- 1 151.0037 0.34
  151.0764 C9H11O2- 1 151.0765 -0.17
  152.0114 C7H4O4- 1 152.0115 -0.75
  153.0557 C8H9O3- 1 153.0557 -0.18
  166.0273 C8H6O4- 1 166.0272 0.84
  167.0716 C9H11O3- 1 167.0714 1.16
  177.0552 C10H9O3- 1 177.0557 -2.7
  195.0663 C10H11O4- 1 195.0663 0.07
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  81.0346 3703.7 1
  83.014 2623.8 1
  95.0138 6723.8 2
  97.0294 6433.3 2
  107.0139 10238.4 3
  122.0373 4179.5 1
  123.0087 11893.8 4
  123.0817 7638.9 2
  124.0166 37105.2 14
  125.0244 275856.3 106
  151.0037 99956.1 38
  151.0764 6528.3 2
  152.0114 14118.1 5
  153.0557 7960.2 3
  166.0273 39534.9 15
  167.0716 9135.3 3
  177.0552 9021 3
  195.0663 2583301.2 999
//