ACCESSION: MSBNK-Athens_Univ-AU506803
RECORD_TITLE: 2-Hydroxy-2-methylpropiophenone; GC-APCI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.430 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 147.0817
MS$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$SPLASH: splash10-004i-2900000000-e35d3a2c25ec980dc2cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0376 C5H5+ 1 65.0386 -14.75
  79.0542 C6H7+ 1 79.0542 -0.52
  91.0542 C7H7+ 1 91.0542 -0.71
  95.0475 C6H7O+ 1 95.0491 -17.36
  105.0351 C7H5O+ 1 105.0335 14.88
  115.0545 C9H7+ 1 115.0542 2.32
  117.0702 C9H9+ 1 117.0699 2.49
  119.0856 C9H11+ 1 119.0855 0.75
  127.0545 C10H7+ 1 127.0542 2.04
  128.0623 C10H8+ 1 128.0621 1.56
  129.0687 C10H9+ 1 129.0699 -8.94
  130.0757 C10H10+ 1 130.0777 -15.3
  131.0499 C9H7O+ 1 131.0491 5.56
  132.059 C9H8O+ 1 132.057 15.62
  145.0667 C10H9O+ 1 145.0648 13.45
  146.069 C10H10O+ 1 146.0726 -24.78
  147.083 C10H11O+ 1 147.0804 17.37
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0376 188 43
  79.0542 176 40
  91.0542 3092 712
  95.0475 108 24
  105.0351 104 23
  115.0545 340 78
  117.0702 292 67
  119.0856 1928 444
  127.0545 240 55
  128.0623 4336 999
  129.0687 2868 660
  130.0757 264 60
  131.0499 224 51
  132.059 420 96
  145.0667 712 164
  146.069 108 24
  147.083 140 32
//