MassBank Record: LU100904

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1,2-Diphenylethanone; 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: LU100904
RECORD_TITLE: 1,2-Diphenylethanone; 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 1009
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9624
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9620

CH$NAME: 1,2-Diphenylethanone
CH$NAME: Deoxybenzoin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12O
CH$EXACT_MASS: 196.0888
CH$SMILES: O=C(CC1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
CH$LINK: CAS 451-40-1
CH$LINK: PUBCHEM CID:9948
CH$LINK: INCHIKEY OTKCEEWUXHVZQI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9554

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 18.311 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2043603.1875
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$SPLASH: splash10-0a4i-2900000000-aee32ed9dfe3462bd9c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.74
  51.023 C4H3+ 1 51.0229 1.25
  53.0386 C4H5+ 1 53.0386 1.26
  55.018 C3H3O+ 1 55.0178 2.07
  57.0698 C4H9+ 1 57.0699 -0.87
  65.0386 C5H5+ 1 65.0386 0.49
  67.0543 C5H7+ 1 67.0542 1.59
  77.0386 C6H5+ 1 77.0386 0.29
  81.0336 C5H5O+ 1 81.0335 1.08
  81.07 C6H9+ 1 81.0699 1.54
  91.0543 C7H7+ 1 91.0542 0.89
  94.0414 C6H6O+ 1 94.0413 1.25
  95.0492 C6H7O+ 1 95.0491 0.95
  105.0336 C7H5O+ 1 105.0335 1.08
  109.0649 C7H9O+ 1 109.0648 0.84
  119.0493 C8H7O+ 1 119.0491 1.18
  197.0964 C14H13O+ 1 197.0961 1.63
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0152 2115.5 2
  51.023 3501.1 4
  53.0386 52256.4 61
  55.018 4698.4 5
  57.0698 1592.9 1
  65.0386 8642.4 10
  67.0543 5484.4 6
  77.0386 16049.9 18
  81.0336 5205.7 6
  81.07 1979.6 2
  91.0543 69798.2 82
  94.0414 6095.9 7
  95.0492 148968.6 176
  105.0336 843925.9 999
  109.0649 42406 50
  119.0493 332516.5 393
  197.0964 2643.9 3
//