ACCESSION: MSBNK-Athens_Univ-AU507610
RECORD_TITLE: 2,4-Dihydroxybenzophenone; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M]+
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 5076

CH$NAME: 2,4-Dihydroxybenzophenone
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₃H₁₀O₃
CH$EXACT_MASS: 214.0630
CH$SMILES: C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O
CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
CH$LINK: CAS 131-56-6
CH$LINK: CHEBI 34240
CH$LINK: KEGG C14215
CH$LINK: PUBCHEM CID:8572
CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8254

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 19.935 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 309.2783
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0624
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-004r-0900000000-2817249b8e511bb79f75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0381 C4H5+ 1 53.0386 -9.89
  127.0556 C10H7+ 1 127.0542 11.18
  128.0615 C10H8+ 1 128.0621 -4.28
  129.0706 C10H9+ 1 129.0699 5.52
  137.0237 C7H5O3+ 1 137.0233 2.95
  139.0554 C11H7+ 1 139.0542 8.16
  140.0593 C11H8+ 1 140.0621 -19.69
  157.0655 C11H9O+ 1 157.0648 4.54
  185.0634 C12H9O2+ 1 185.0597 19.99
  213.0574 C13H9O3+ 1 213.0546 12.97
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0381 140 185
  127.0556 200 264
  128.0615 756 999
  129.0706 132 174
  137.0237 312 412
  139.0554 544 718
  140.0593 156 206
  157.0655 132 174
  185.0634 204 269
  213.0574 196 259
//