ACCESSION: MSBNK-Athens_Univ-AU506805
RECORD_TITLE: 2-Hydroxy-2-methylpropiophenone; GC-APCI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.426 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 119.085
MS$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$SPLASH: splash10-004i-7900000000-01d5b15a8b98c18e13f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0395 C4H5+ 1 53.0386 17.94
  63.0231 C5H3+ 1 63.0229 2.77
  65.0394 C5H5+ 1 65.0386 12.42
  78.0467 C6H6+ 1 78.0464 4.15
  91.0538 C7H7+ 1 91.0542 -4.43
  95.0496 C6H7O+ 1 95.0491 4.83
  115.0535 C9H7+ 1 115.0542 -6.18
  126.0463 C10H6+ 1 126.0464 -1.14
  127.0543 C10H7+ 1 127.0542 0.76
  128.0622 C10H8+ 1 128.0621 0.88
  131.0501 C9H7O+ 1 131.0491 7.03
  145.0651 C10H9O+ 1 145.0648 2.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0395 116 70
  63.0231 112 67
  65.0394 884 534
  78.0467 112 67
  91.0538 1012 611
  95.0496 164 99
  115.0535 196 118
  126.0463 212 128
  127.0543 404 244
  128.0622 1652 999
  131.0501 328 198
  145.0651 224 135
//