MassBank Record: LU074903

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2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

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

ACCESSION: LU074903
RECORD_TITLE: 2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 45; 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 7373
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7369

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 2906406.59375
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$SPLASH: splash10-0fri-0900000000-32cd846f192c445322a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0544 C6H7+ 1 79.0542 2.34
  81.07 C6H9+ 1 81.0699 1.8
  93.0336 C6H5O+ 1 93.0335 1.48
  94.0414 C6H6O+ 1 94.0413 1.24
  95.0491 C6H7O+ 1 95.0491 -0.44
  96.0569 C6H8O+ 1 96.057 -1.2
  97.065 C6H9O+ 1 97.0648 1.66
  107.0494 C7H7O+ 1 107.0491 2.5
  108.0571 C7H8O+ 1 108.057 1.46
  109.0648 C7H9O+ 1 109.0648 0.01
  111.044 C6H7O2+ 1 111.0441 -0.32
  111.0806 C7H11O+ 1 111.0804 1.18
  122.0362 C7H6O2+ 1 122.0362 0.04
  123.044 C7H7O2+ 1 123.0441 -0.05
  124.0519 C7H8O2+ 1 124.0519 0.04
  125.0598 C7H9O2+ 1 125.0597 0.73
  126.0676 C7H10O2+ 1 126.0675 0.27
  137.06 C8H9O2+ 1 137.0597 2.22
  138.0675 C8H10O2+ 1 138.0675 0.12
  139.039 C7H7O3+ 1 139.039 -0.13
  139.0753 C8H11O2+ 1 139.0754 -0.09
  152.0469 C8H8O3+ 1 152.0468 0.63
  153.0547 C8H9O3+ 1 153.0546 0.44
  154.0625 C8H10O3+ 1 154.0624 0.06
  155.0703 C8H11O3+ 1 155.0703 0.18
  167.034 C8H7O4+ 1 167.0339 0.4
  167.0703 C9H11O3+ 1 167.0703 0.26
  168.0783 C9H12O3+ 1 168.0781 1
  169.0859 C9H13O3+ 1 169.0859 0.11
  182.0574 C9H10O4+ 1 182.0574 0.41
  195.065 C10H11O4+ 1 195.0652 -0.87
  197.0813 C10H13O4+ 1 197.0808 2.28
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  79.0544 7802.6 8
  81.07 8499.7 8
  93.0336 3197.6 3
  94.0414 4315.9 4
  95.0491 10176.5 10
  96.0569 10183.5 10
  97.065 2443 2
  107.0494 2479.8 2
  108.0571 2879.2 2
  109.0648 26016.5 26
  111.044 18238.3 18
  111.0806 4224.4 4
  122.0362 11689.5 12
  123.044 52977.7 54
  124.0519 25524.2 26
  125.0598 17824.3 18
  126.0676 23726.7 24
  137.06 3823.3 3
  138.0675 969237.2 999
  139.039 98855.4 101
  139.0753 125675.9 129
  152.0469 2819.7 2
  153.0547 11678.2 12
  154.0625 731632.8 754
  155.0703 8991.8 9
  167.034 101157.8 104
  167.0703 125213.8 129
  168.0783 11191.2 11
  169.0859 676088.7 696
  182.0574 141451.2 145
  195.065 4675.4 4
  197.0813 133471.1 137
//