ACCESSION: MSBNK-Eawag-EQ01162706
RECORD_TITLE: Felbinac; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-067a8a2a7245c4304b4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0619 C10H8+ 1 128.0621 -1.37
  141.0696 C11H9+ 1 141.0699 -2.15
  152.062 C12H8+ 1 152.0621 -0.59
  165.0697 C13H9+ 1 165.0699 -0.89
  166.0777 C13H10+ 1 166.0777 -0.24
  167.0855 C13H11+ 1 167.0855 -0.23
  169.065 C12H9O+ 1 169.0648 1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  128.0619 41425.5 96
  141.0696 35167 81
  152.062 415241.8 965
  165.0697 429869 999
  166.0777 121174.3 281
  167.0855 369503.4 858
  169.065 9557 22
//