MassBank Record: LU074901

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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: LU074901
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_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7356
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7354

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 POSITIVE
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 14.071 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 197.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3362934.5
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$SPLASH: splash10-00kb-0900000000-c131429ae55e2a9779d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.065 C7H9O+ 1 109.0648 1.83
  123.0441 C7H7O2+ 1 123.0441 0.07
  138.0676 C8H10O2+ 1 138.0675 0.45
  139.0392 C7H7O3+ 1 139.039 1.29
  139.0755 C8H11O2+ 1 139.0754 1.34
  154.0625 C8H10O3+ 1 154.0624 0.36
  167.0704 C9H11O3+ 1 167.0703 0.53
  168.079 C9H12O3+ 1 168.0781 5.36
  169.086 C9H13O3+ 1 169.0859 0.38
  182.0576 C9H10O4+ 1 182.0574 1.08
  197.0811 C10H13O4+ 1 197.0808 1.19
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  109.065 3382.6 1
  123.0441 3913.3 1
  138.0676 218603.4 108
  139.0392 2403.4 1
  139.0755 28388.9 14
  154.0625 326003.5 162
  167.0704 97044.9 48
  168.079 2646.3 1
  169.086 1082344 538
  182.0576 51559.5 25
  197.0811 2008633.2 999
//