ACCESSION: MSBNK-Athens_Univ-AU506802
RECORD_TITLE: 2-Hydroxy-2-methylpropiophenone; GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.431 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 147.0787
MS$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$SPLASH: splash10-016r-0900000000-7c492534225483ecaa42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0326 C4H5O+ 1 69.0335 -12.27
  91.0532 C7H7+ 1 91.0542 -11.37
  117.0701 C9H9+ 1 117.0699 1.97
  119.0852 C9H11+ 1 119.0855 -2.7
  127.0525 C10H7+ 1 127.0542 -13.86
  128.0629 C10H8+ 1 128.0621 6.31
  129.0698 C10H9+ 1 129.0699 -0.59
  130.0751 C10H10+ 1 130.0777 -20.29
  132.0559 C9H8O+ 1 132.057 -8.41
  145.0648 C10H9O+ 1 145.0648 -0.27
  147.0797 C10H11O+ 1 147.0804 -4.72
  150.0644 C9H10O2+ 1 150.0675 -20.91
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0326 124 7
  91.0532 1684 106
  117.0701 264 16
  119.0852 15796 999
  127.0525 140 8
  128.0629 1772 112
  129.0698 9272 586
  130.0751 676 42
  132.0559 120 7
  145.0648 300 18
  147.0797 2028 128
  150.0644 112 7
//