MassBank Record: LU074955

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2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

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

ACCESSION: LU074955
RECORD_TITLE: 2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 75; 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 3944
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3943

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 3790213.326172
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$SPLASH: splash10-00dj-3900000000-83950c6e3e99ea09b14d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -1.39
  65.0033 C4HO- 1 65.0033 -0.57
  67.0189 C4H3O- 1 67.0189 0.11
  69.0346 C4H5O- 1 69.0346 0.38
  79.0189 C5H3O- 1 79.0189 -0.01
  81.0346 C5H5O- 1 81.0346 0.33
  83.0139 C4H3O2- 1 83.0139 0.42
  84.0217 C4H4O2- 1 84.0217 0.51
  85.0295 C4H5O2- 1 85.0295 -0.04
  95.0139 C5H3O2- 1 95.0139 0.47
  96.0217 C5H4O2- 1 96.0217 0.32
  97.0296 C5H5O2- 1 97.0295 0.57
  97.0659 C6H9O- 1 97.0659 0.56
  107.0139 C6H3O2- 1 107.0139 0.42
  108.0218 C6H4O2- 1 108.0217 0.73
  109.0658 C7H9O- 1 109.0659 -0.65
  110.0011 C5H2O3- 1 110.0009 1.84
  111.009 C5H3O3- 1 111.0088 1.65
  111.0814 C7H11O- 1 111.0815 -1.45
  121.0658 C8H9O- 1 121.0659 -0.63
  122.0375 C7H6O2- 1 122.0373 1.11
  123.0088 C6H3O3- 1 123.0088 0.64
  124.0166 C6H4O3- 1 124.0166 -0.07
  125.0244 C6H5O3- 1 125.0244 0.14
  133.0659 C9H9O- 1 133.0659 0.38
  137.0244 C7H5O3- 1 137.0244 -0.08
  138.0323 C7H6O3- 1 138.0322 0.61
  141.0195 C6H5O4- 1 141.0193 1.37
  148.0167 C8H4O3- 1 148.0166 0.75
  149.0615 C9H9O2- 1 149.0608 4.39
  151.0037 C7H3O4- 1 151.0037 0.14
  152.0116 C7H4O4- 1 152.0115 0.46
  153.0558 C8H9O3- 1 153.0557 0.82
  162.0324 C9H6O3- 1 162.0322 1.2
  165.0193 C8H5O4- 1 165.0193 -0.47
  166.0272 C8H6O4- 1 166.0272 0.19
  177.0553 C10H9O3- 1 177.0557 -2.61
  179.035 C9H7O4- 1 179.035 0.31
  195.0663 C10H11O4- 1 195.0663 -0.09
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0189 8589 32
  65.0033 3078.2 11
  67.0189 13889.6 52
  69.0346 86380.6 328
  79.0189 11194 42
  81.0346 16186.2 61
  83.0139 26508.7 100
  84.0217 2250.9 8
  85.0295 12007.3 45
  95.0139 186526.1 709
  96.0217 2230.7 8
  97.0296 58135.1 221
  97.0659 31272.8 119
  107.0139 165835.7 631
  108.0218 5734.9 21
  109.0658 3725.2 14
  110.0011 2629.3 10
  111.009 4144.5 15
  111.0814 8570 32
  121.0658 4137.2 15
  122.0375 3248.2 12
  123.0088 188427.5 717
  124.0166 262450.3 999
  125.0244 185579.8 706
  133.0659 2652.4 10
  137.0244 2639.3 10
  138.0323 3685.2 14
  141.0195 2844.1 10
  148.0167 2840.7 10
  149.0615 2614 9
  151.0037 135263.2 514
  152.0116 63080.2 240
  153.0558 2104.7 8
  162.0324 5085 19
  165.0193 3512.7 13
  166.0272 92257.6 351
  177.0553 2816.6 10
  179.035 5158.8 19
  195.0663 19563.7 74
//