MassBank Record: LU074902

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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: LU074902
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_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7358
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7356

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 2816637
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$SPLASH: splash10-014j-0900000000-2020d5e233db32b2fa0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.01 C4H2O+ 1 66.01 -0.84
  109.0649 C7H9O+ 1 109.0648 1.34
  122.0359 C7H6O2+ 1 122.0362 -2.84
  123.044 C7H7O2+ 1 123.0441 -0.18
  124.0519 C7H8O2+ 1 124.0519 0.04
  137.0595 C8H9O2+ 1 137.0597 -1.46
  138.0675 C8H10O2+ 1 138.0675 0.01
  139.0391 C7H7O3+ 1 139.039 0.74
  139.0754 C8H11O2+ 1 139.0754 0.13
  154.0624 C8H10O3+ 1 154.0624 -0.04
  167.0703 C9H11O3+ 1 167.0703 0.26
  168.0787 C9H12O3+ 1 168.0781 3.63
  169.0859 C9H13O3+ 1 169.0859 0.02
  182.0574 C9H10O4+ 1 182.0574 0.49
  195.0651 C10H11O4+ 1 195.0652 -0.56
  197.0811 C10H13O4+ 1 197.0808 1.35
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  66.01 1702.1 1
  109.0649 7278.4 5
  122.0359 2387.5 1
  123.044 5688.2 4
  124.0519 2412.8 1
  137.0595 2710.4 2
  138.0675 398363.4 314
  139.0391 4681.9 3
  139.0754 56399.9 44
  154.0624 503616.1 397
  167.0703 148328 117
  168.0787 4443.1 3
  169.0859 1236786.2 976
  182.0574 88485.8 69
  195.0651 2339.6 1
  197.0811 1265214.2 999
//