MassBank Record: LU074904

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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: LU074904
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_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7361
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7359

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 3089652.09375
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$SPLASH: splash10-000i-0900000000-cb0908df32960b609ddb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.32
  55.0179 C3H3O+ 1 55.0178 0.46
  55.0542 C4H7+ 1 55.0542 -0.66
  65.0385 C5H5+ 1 65.0386 -0.79
  66.0464 C5H6+ 1 66.0464 -0.04
  67.0542 C5H7+ 1 67.0542 -1.13
  68.9971 C3HO2+ 1 68.9971 -0.08
  69.0334 C4H5O+ 1 69.0335 -0.75
  78.0464 C6H6+ 1 78.0464 -0.16
  79.0542 C6H7+ 1 79.0542 -0.46
  81.0333 C5H5O+ 1 81.0335 -2.24
  81.0699 C6H9+ 1 81.0699 -0.27
  83.0491 C5H7O+ 1 83.0491 -0.49
  92.0258 C6H4O+ 1 92.0257 1.4
  93.0336 C6H5O+ 1 93.0335 0.91
  94.0414 C6H6O+ 1 94.0413 0.42
  95.0491 C6H7O+ 1 95.0491 0.04
  96.057 C6H8O+ 1 96.057 -0.09
  97.0283 C5H5O2+ 1 97.0284 -1.08
  97.0648 C6H9O+ 1 97.0648 -0.22
  105.0333 C7H5O+ 1 105.0335 -1.81
  107.0126 C6H3O2+ 1 107.0128 -1.05
  107.0491 C7H7O+ 1 107.0491 -0.78
  108.0569 C7H8O+ 1 108.057 -0.17
  109.0282 C6H5O2+ 1 109.0284 -1.45
  109.0648 C7H9O+ 1 109.0648 0.43
  110.0362 C6H6O2+ 1 110.0362 -0.36
  111.0441 C6H7O2+ 1 111.0441 0.09
  111.0805 C7H11O+ 1 111.0804 0.15
  121.0283 C7H5O2+ 1 121.0284 -0.94
  122.0363 C7H6O2+ 1 122.0362 0.54
  123.044 C7H7O2+ 1 123.0441 -0.05
  124.0519 C7H8O2+ 1 124.0519 0.34
  125.0597 C7H9O2+ 1 125.0597 -0.06
  126.0676 C7H10O2+ 1 126.0675 0.33
  137.0596 C8H9O2+ 1 137.0597 -0.68
  138.0676 C8H10O2+ 1 138.0675 0.23
  139.039 C7H7O3+ 1 139.039 -0.02
  139.0753 C8H11O2+ 1 139.0754 -0.63
  152.0465 C8H8O3+ 1 152.0468 -1.98
  153.0547 C8H9O3+ 1 153.0546 0.34
  154.0624 C8H10O3+ 1 154.0624 -0.04
  155.0702 C8H11O3+ 1 155.0703 -0.32
  167.034 C8H7O4+ 1 167.0339 0.4
  167.0702 C9H11O3+ 1 167.0703 -0.38
  168.0781 C9H12O3+ 1 168.0781 0.18
  169.0859 C9H13O3+ 1 169.0859 0.02
  181.0495 C9H9O4+ 1 181.0495 -0.36
  182.0574 C9H10O4+ 1 182.0574 0.49
  195.0651 C10H11O4+ 1 195.0652 -0.64
  197.0823 C10H13O4+ 1 197.0808 7.31
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0386 8972 8
  55.0179 2683.9 2
  55.0542 3780.7 3
  65.0385 12144.4 11
  66.0464 7256.5 6
  67.0542 11839.6 10
  68.9971 2572.2 2
  69.0334 3816.9 3
  78.0464 9337.8 8
  79.0542 33863.6 31
  81.0333 2348.4 2
  81.0699 19869.8 18
  83.0491 13635.8 12
  92.0258 2466.5 2
  93.0336 13787.4 12
  94.0414 14681.1 13
  95.0491 70258.4 64
  96.057 36891.3 33
  97.0283 4694.5 4
  97.0648 13378.7 12
  105.0333 2054.8 1
  107.0126 5618.4 5
  107.0491 4090.3 3
  108.0569 26098.4 24
  109.0282 10561.7 9
  109.0648 81308.2 74
  110.0362 3538.6 3
  111.0441 156008.8 143
  111.0805 13235.8 12
  121.0283 10180.4 9
  122.0363 33506.2 30
  123.044 349702.6 321
  124.0519 79221.6 72
  125.0597 53897.6 49
  126.0676 57974.9 53
  137.0596 7760 7
  138.0676 1085772.8 999
  139.039 412984.2 379
  139.0753 127696.2 117
  152.0465 3149.2 2
  153.0547 30826.2 28
  154.0624 524367.3 482
  155.0702 4564.4 4
  167.034 298336.4 274
  167.0702 66385.5 61
  168.0781 9488.8 8
  169.0859 165898.6 152
  181.0495 2443.6 2
  182.0574 83109.5 76
  195.0651 3702.7 3
  197.0823 11309.7 10
//