ACCESSION: MSBNK-Athens_Univ-AU506801
RECORD_TITLE: 2-Hydroxy-2-methylpropiophenone; 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 5068

CH$NAME: 2-Hydroxy-2-methylpropiophenone
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.0837
CH$SMILES: CC(C)(C(=O)C1=CC=CC=C1)O
CH$IUPAC: InChI=1S/C10H12O2/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,12H,1-2H3
CH$LINK: CAS 7473-98-5
CH$LINK: PUBCHEM CID:81984
CH$LINK: INCHIKEY XMLYCEVDHLAQEL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 73989

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 10.450 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 147.0813
MS$FOCUSED_ION: PRECURSOR_M/Z 165.091
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$SPLASH: splash10-014i-0900000000-5484186cd05d8ab725a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0849 C9H11+ 1 119.0855 -4.91
  128.0634 C10H8+ 1 128.0621 10.46
  129.0702 C10H9+ 1 129.0699 2.21
  130.0767 C10H10+ 1 130.0777 -8.05
  147.0818 C10H11O+ 1 147.0804 9.22
  148.0858 C10H12O+ 1 148.0883 -16.68
  163.0769 C10H11O2+ 1 163.0754 9.28
  165.0918 C10H13O2+ 1 165.091 5.04
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  119.0849 27072 999
  128.0634 168 6
  129.0702 2104 77
  130.0767 252 9
  147.0818 11936 440
  148.0858 680 25
  163.0769 244 9
  165.0918 856 31
//