ACCESSION: MSBNK-Eawag-EQ01162707
RECORD_TITLE: Felbinac; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11627

CH$NAME: Felbinac
CH$NAME: 2-(4-phenylphenyl)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂O₂
CH$EXACT_MASS: 212.083729624
CH$SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O
CH$IUPAC: InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
CH$LINK: CHEBI 31597
CH$LINK: PUBCHEM CID:3332
CH$LINK: INCHIKEY QRZAKQDHEVVFRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3215

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.218 min

MS$FOCUSED_ION: BASE_PEAK 235.0727
MS$FOCUSED_ION: PRECURSOR_M/Z 213.091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0gb9-0900000000-43894d5dd375ba3d1a69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.14
  91.0542 C7H7+ 1 91.0542 0.08
  115.0541 C9H7+ 1 115.0542 -1.17
  128.0619 C10H8+ 1 128.0621 -1.13
  141.0695 C11H9+ 1 141.0699 -3.01
  152.062 C12H8+ 1 152.0621 -0.39
  164.0628 C13H8+ 1 164.0621 4.32
  165.0698 C13H9+ 1 165.0699 -0.52
  166.078 C13H10+ 1 166.0777 1.79
  167.0855 C13H11+ 1 167.0855 -0.42
  169.0649 C12H9O+ 1 169.0648 0.46
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0386 17662.3 34
  91.0542 25253.1 49
  115.0541 58812.6 115
  128.0619 83881.7 164
  141.0695 39609.4 77
  152.062 359691.2 707
  164.0628 16356.7 32
  165.0698 508239.2 999
  166.078 45086.1 88
  167.0855 35159.2 69
  169.0649 13941.4 27
//