ACCESSION: MSBNK-Eawag-EQ01162709
RECORD_TITLE: Felbinac; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-2900000000-5637c4f3268492801c7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.25
  65.0385 C5H5+ 1 65.0386 -1.5
  78.0465 C6H6+ 1 78.0464 1.03
  89.0384 C7H5+ 1 89.0386 -1.53
  91.0542 C7H7+ 1 91.0542 0.24
  102.0465 C8H6+ 1 102.0464 0.72
  115.0541 C9H7+ 1 115.0542 -0.97
  126.0464 C10H6+ 1 126.0464 0.25
  127.0545 C10H7+ 1 127.0542 2.02
  128.0624 C10H8+ 1 128.0621 2.92
  139.0544 C11H7+ 1 139.0542 1.51
  150.0469 C12H6+ 1 150.0464 3.13
  151.0545 C12H7+ 1 151.0542 1.61
  152.0619 C12H8+ 1 152.0621 -0.79
  163.0541 C13H7+ 1 163.0542 -0.61
  164.0617 C13H8+ 1 164.0621 -1.91
  165.0697 C13H9+ 1 165.0699 -1.26
  169.065 C12H9O+ 1 169.0648 1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0229 29986.4 204
  65.0385 48589.4 332
  78.0465 23962.1 163
  89.0384 35202.4 240
  91.0542 31687.4 216
  102.0465 45881.9 313
  115.0541 122204.8 835
  126.0464 40725.1 278
  127.0545 6781.2 46
  128.0624 37452.6 255
  139.0544 32979.5 225
  150.0469 23853.9 163
  151.0545 17426.5 119
  152.0619 52276.8 357
  163.0541 35202.7 240
  164.0617 34108.8 233
  165.0697 146189.4 999
  169.065 21776.8 148
//