ACCESSION: MSBNK-Athens_Univ-AU508001
RECORD_TITLE: 4-Methoxyphenol; GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5080

CH$NAME: 4-Methoxyphenol
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₇H₈O₂
CH$EXACT_MASS: 124.0524
CH$SMILES: COC1=CC=C(C=C1)O
CH$IUPAC: InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
CH$LINK: CAS 150-76-5
CH$LINK: CHEBI 69441
CH$LINK: KEGG D04926
CH$LINK: PUBCHEM CID:9015
CH$LINK: INCHIKEY NWVVVBRKAWDGAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8665

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.952 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 124.0512
MS$FOCUSED_ION: PRECURSOR_M/Z 125.0597
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-00di-0900000000-61df6497c2d202748aec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0274 C6H5O2+ 1 109.0284 -9.39
  110.0365 C6H6O2+ 1 110.0362 2.86
  124.0516 C7H8O2+ 1 124.0519 -2.35
  125.0589 C7H9O2+ 1 125.0597 -6.43
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  109.0274 292 57
  110.0365 328 64
  124.0516 5060 999
  125.0589 1644 324
//