MassBank Record: LU074954

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2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-

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

ACCESSION: LU074954
RECORD_TITLE: 2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 60; 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 3902
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3901

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 6250215.773437
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$SPLASH: splash10-0fi1-1900000000-dfc1f7d20e3618cae90d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.62
  67.0189 C4H3O- 1 67.0189 -0.24
  69.0346 C4H5O- 1 69.0346 0.16
  79.0189 C5H3O- 1 79.0189 -0.39
  80.0268 C5H4O- 1 80.0268 -0.03
  81.0346 C5H5O- 1 81.0346 0.24
  83.0138 C4H3O2- 1 83.0139 -0.23
  84.0217 C4H4O2- 1 84.0217 0.69
  85.0294 C4H5O2- 1 85.0295 -1.74
  95.0139 C5H3O2- 1 95.0139 0.07
  96.0218 C5H4O2- 1 96.0217 1.28
  97.0295 C5H5O2- 1 97.0295 0.25
  97.0659 C6H9O- 1 97.0659 0.24
  107.0139 C6H3O2- 1 107.0139 0.07
  108.0217 C6H4O2- 1 108.0217 -0.26
  109.0658 C7H9O- 1 109.0659 -1.07
  110.0007 C5H2O3- 1 110.0009 -2.39
  111.0087 C5H3O3- 1 111.0088 -0.89
  111.0451 C6H7O2- 1 111.0452 -0.14
  111.0815 C7H11O- 1 111.0815 -0.15
  113.024 C5H5O3- 1 113.0244 -3.36
  121.0294 C7H5O2- 1 121.0295 -1
  121.066 C8H9O- 1 121.0659 0.51
  122.0373 C7H6O2- 1 122.0373 -0.14
  123.0088 C6H3O3- 1 123.0088 0.27
  123.0813 C8H11O- 1 123.0815 -1.6
  124.0166 C6H4O3- 1 124.0166 -0.13
  125.0244 C6H5O3- 1 125.0244 -0.34
  127.0764 C7H11O2- 1 127.0765 -0.71
  133.066 C9H9O- 1 133.0659 0.95
  134.0368 C8H6O2- 1 134.0373 -3.86
  135.0084 C7H3O3- 1 135.0088 -2.62
  137.0244 C7H5O3- 1 137.0244 0.03
  138.0324 C7H6O3- 1 138.0322 1.27
  139.0764 C8H11O2- 1 139.0765 -0.42
  141.0191 C6H5O4- 1 141.0193 -1.34
  149.0606 C9H9O2- 1 149.0608 -1.14
  151.0037 C7H3O4- 1 151.0037 -0.16
  152.0115 C7H4O4- 1 152.0115 0.16
  153.0555 C8H9O3- 1 153.0557 -1.28
  162.0324 C9H6O3- 1 162.0322 1.11
  165.0193 C8H5O4- 1 165.0193 -0.47
  166.0271 C8H6O4- 1 166.0272 -0.27
  167.0714 C9H11O3- 1 167.0714 0.25
  177.0557 C10H9O3- 1 177.0557 -0.2
  179.0351 C9H7O4- 1 179.035 0.49
  194.0581 C10H10O4- 1 194.0585 -1.6
  195.0662 C10H11O4- 1 195.0663 -0.32
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  55.0189 7868.6 11
  67.0189 6983.5 10
  69.0346 76222.1 112
  79.0189 8535.9 12
  80.0268 2620.1 3
  81.0346 39482.5 58
  83.0138 38352.8 56
  84.0217 3573.5 5
  85.0294 7765.3 11
  95.0139 184873 271
  96.0218 2410.4 3
  97.0295 86094.4 126
  97.0659 50841 74
  107.0139 215738.8 317
  108.0217 8066.9 11
  109.0658 9037.6 13
  110.0007 4524 6
  111.0087 4993.9 7
  111.0451 6426.1 9
  111.0815 16192 23
  113.024 1929.5 2
  121.0294 3725.3 5
  121.066 10019.3 14
  122.0373 13802.6 20
  123.0088 163376.9 240
  123.0813 9464.1 13
  124.0166 357878.4 526
  125.0244 679027.8 999
  127.0764 5390.8 7
  133.066 4516.7 6
  134.0368 3199.3 4
  135.0084 1875.4 2
  137.0244 3804.3 5
  138.0324 4125.2 6
  139.0764 4660.1 6
  141.0191 9104.6 13
  149.0606 8188.2 12
  151.0037 306077.2 450
  152.0115 146363.6 215
  153.0555 16152.1 23
  162.0324 7907.4 11
  165.0193 3876.6 5
  166.0271 255739.3 376
  167.0714 9206.5 13
  177.0557 15436.3 22
  179.0351 3082.2 4
  194.0581 6478.1 9
  195.0662 240699.6 354
//