ACCESSION: MSBNK-Eawag-EA032658
RECORD_TITLE: 3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 326

CH$NAME: 3-Phenoxybenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₀O₃
CH$EXACT_MASS: 214.0630
CH$SMILES: c1(cc(ccc1)C(O)=O)Oc1ccccc1
CH$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: PUBCHEM CID:19539
CH$LINK: INCHIKEY NXTDJHZGHOFSQG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18409
CH$LINK: COMPTOX DTXSID1038321

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 11.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 213.0552
MS$FOCUSED_ION: PRECURSOR_M/Z 213.0557
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-03di-0090000000-05e92409776e9fea1f1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0342 C6H5O- 1 93.0346 -3.96
  169.0658 C12H9O- 1 169.0659 -0.76
  213.0556 C13H9O3- 1 213.0557 -0.41
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  93.0342 9012 22
  169.0658 43288.3 107
  213.0556 401509.3 999
//