ACCESSION: MSBNK-Athens_Univ-AU200551
RECORD_TITLE: 3-Phenoxybenzoic acid; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2016.02.27
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2005

CH$NAME: 3-Phenoxybenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀O₃
CH$EXACT_MASS: 214.0629942
CH$SMILES: c1ccc(cc1)Oc2cccc(c2)C(=O)O
CH$IUPAC: InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
CH$LINK: CAS 3739-38-6
CH$LINK: CHEBI 72631
CH$LINK: PUBCHEM CID:19539
CH$LINK: INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18409
CH$LINK: COMPTOX DTXSID1038321

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.387 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 213.0539
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0557
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-03xr-0490000000-e5bc2c37a41ce0909c5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  169.0644 C12H9O- 1 169.0659 -8.84
  213.0543 C13H9O3- 1 213.0557 -6.84
  214.0576 C12[13]CH9O3- 1 214.0585 -4.37
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  169.0644 2468 628
  213.0543 3924 999
  214.0576 640 162
//