MassBank Record: LU074906

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2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: LU074906
RECORD_TITLE: 2`,4`,5`-Trihydroxybutyrophenone; LC-ESI-QFT; MS2; CE: 90; 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 7332
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7330

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 2367981.25
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$SPLASH: splash10-022i-4900000000-a9aa6ef5d95a17438e32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.73
  53.0023 C3HO+ 1 53.0022 1.2
  53.0386 C4H5+ 1 53.0386 0.39
  55.0178 C3H3O+ 1 55.0178 -0.16
  55.0543 C4H7+ 1 55.0542 0.79
  65.0386 C5H5+ 1 65.0386 -0.2
  66.0464 C5H6+ 1 66.0464 -0.04
  67.0542 C5H7+ 1 67.0542 -0.1
  68.0256 C4H4O+ 1 68.0257 -0.82
  68.9971 C3HO2+ 1 68.9971 -0.52
  69.0335 C4H5O+ 1 69.0335 -0.53
  77.0384 C6H5+ 1 77.0386 -1.72
  78.0464 C6H6+ 1 78.0464 0.13
  79.0179 C5H3O+ 1 79.0178 0.32
  79.0542 C6H7+ 1 79.0542 -0.07
  81.0335 C5H5O+ 1 81.0335 0.4
  81.07 C6H9+ 1 81.0699 1.7
  83.0491 C5H7O+ 1 83.0491 -0.04
  85.0283 C4H5O2+ 1 85.0284 -0.88
  91.0541 C7H7+ 1 91.0542 -1.2
  92.0258 C6H4O+ 1 92.0257 0.99
  93.0335 C6H5O+ 1 93.0335 0.58
  94.0413 C6H6O+ 1 94.0413 0.18
  95.0492 C6H7O+ 1 95.0491 0.21
  96.0206 C5H4O2+ 1 96.0206 -0.16
  96.057 C6H8O+ 1 96.057 0.54
  97.0284 C5H5O2+ 1 97.0284 0.18
  97.0648 C6H9O+ 1 97.0648 0.17
  105.0333 C7H5O+ 1 105.0335 -1.52
  107.0127 C6H3O2+ 1 107.0128 -0.06
  107.0491 C7H7O+ 1 107.0491 -0.49
  108.057 C7H8O+ 1 108.057 -0.1
  109.0285 C6H5O2+ 1 109.0284 0.65
  109.0648 C7H9O+ 1 109.0648 0.5
  110.0363 C6H6O2+ 1 110.0362 0.34
  111.0441 C6H7O2+ 1 111.0441 0.09
  121.0285 C7H5O2+ 1 121.0284 0.45
  122.0363 C7H6O2+ 1 122.0362 0.91
  123.0441 C7H7O2+ 1 123.0441 0.01
  124.0519 C7H8O2+ 1 124.0519 0.41
  125.0234 C6H5O3+ 1 125.0233 0.8
  125.0597 C7H9O2+ 1 125.0597 0.24
  126.0674 C7H10O2+ 1 126.0675 -0.94
  135.044 C8H7O2+ 1 135.0441 -0.62
  137.0233 C7H5O3+ 1 137.0233 0.05
  137.0598 C8H9O2+ 1 137.0597 0.66
  138.0676 C8H10O2+ 1 138.0675 0.45
  139.039 C7H7O3+ 1 139.039 0.2
  149.0233 C8H5O3+ 1 149.0233 -0.13
  151.0388 C8H7O3+ 1 151.039 -0.8
  153.0547 C8H9O3+ 1 153.0546 0.74
  154.0624 C8H10O3+ 1 154.0624 -0.04
  167.0339 C8H7O4+ 1 167.0339 0.03
  169.086 C9H13O3+ 1 169.0859 0.38
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  51.023 2270.9 3
  53.0023 5815.4 9
  53.0386 43649.3 68
  55.0178 15874.7 24
  55.0543 25721 40
  65.0386 199613.4 311
  66.0464 40793.9 63
  67.0542 51209.3 79
  68.0256 20510.7 32
  68.9971 34805.6 54
  69.0335 22547.3 35
  77.0384 5889.5 9
  78.0464 72477.9 113
  79.0179 26840.9 41
  79.0542 37610.7 58
  81.0335 51539.9 80
  81.07 9177.1 14
  83.0491 106118.9 165
  85.0283 5507.1 8
  91.0541 4262.5 6
  92.0258 12366.3 19
  93.0335 40204.4 62
  94.0413 43623.9 68
  95.0492 280502.7 437
  96.0206 18050.6 28
  96.057 31376.7 48
  97.0284 24357.5 38
  97.0648 22052 34
  105.0333 6292.5 9
  107.0127 22883.4 35
  107.0491 11758.3 18
  108.057 47733 74
  109.0285 76485.1 119
  109.0648 110843.5 173
  110.0363 22996.8 35
  111.0441 527321.7 823
  121.0285 21133.1 32
  122.0363 17979 28
  123.0441 639789.3 999
  124.0519 48353.3 75
  125.0234 4110.7 6
  125.0597 81960.4 127
  126.0674 11173.2 17
  135.044 2500.7 3
  137.0233 7164.1 11
  137.0598 8774.9 13
  138.0676 152798.3 238
  139.039 324091.5 506
  149.0233 4390.5 6
  151.0388 2400.2 3
  153.0547 13189 20
  154.0624 28732.8 44
  167.0339 68860.9 107
  169.086 2162.5 3
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