ACCESSION: MSBNK-Eawag-EQ01162708
RECORD_TITLE: Felbinac; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-1900000000-97d5edf3523df1a5eec5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.023 C5H3+ 1 63.0229 0.48
  65.0386 C5H5+ 1 65.0386 -0.09
  78.0466 C6H6+ 1 78.0464 2.99
  89.0385 C7H5+ 1 89.0386 -0.93
  91.0543 C7H7+ 1 91.0542 0.33
  102.0467 C8H6+ 1 102.0464 3.19
  115.0541 C9H7+ 1 115.0542 -0.7
  126.0467 C10H6+ 1 126.0464 2.18
  127.0541 C10H7+ 1 127.0542 -0.75
  128.0618 C10H8+ 1 128.0621 -1.84
  141.07 C11H9+ 1 141.0699 0.88
  150.0465 C12H6+ 1 150.0464 0.89
  151.0545 C12H7+ 1 151.0542 1.91
  152.0619 C12H8+ 1 152.0621 -1.1
  163.0549 C13H7+ 1 163.0542 3.97
  164.0621 C13H8+ 1 164.0621 0.13
  165.0698 C13H9+ 1 165.0699 -0.24
  169.065 C12H9O+ 1 169.0648 1.09
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.023 18023 59
  65.0386 27351.7 91
  78.0466 16816.7 55
  89.0385 15621.6 51
  91.0543 47679.2 158
  102.0467 23067.6 76
  115.0541 127375.1 423
  126.0467 24661.8 82
  127.0541 8099.4 26
  128.0618 84741.2 281
  141.07 17830.1 59
  150.0465 17637.7 58
  151.0545 13773.9 45
  152.0619 177331.9 590
  163.0549 18718.9 62
  164.0621 46374.7 154
  165.0698 300208 999
  169.065 20975 69
//