ACCESSION: MSBNK-Athens_Univ-AU506804
RECORD_TITLE: 2-Hydroxy-2-methylpropiophenone; GC-APCI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.427 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 147.0821
MS$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$SPLASH: splash10-004l-6900000000-4264c4df2eb781c467d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0395 C5H5+ 1 65.0386 14.05
  91.0535 C7H7+ 1 91.0542 -8.29
  95.0505 C6H7O+ 1 95.0491 14.12
  103.0547 C8H7+ 1 103.0542 4.88
  115.055 C9H7+ 1 115.0542 7.12
  119.0864 C9H11+ 1 119.0855 7.73
  126.0472 C10H6+ 1 126.0464 6.02
  127.0548 C10H7+ 1 127.0542 4.79
  128.062 C10H8+ 1 128.0621 -0.36
  130.0765 C10H10+ 1 130.0777 -9.1
  131.0486 C9H7O+ 1 131.0491 -4.4
  145.0667 C10H9O+ 1 145.0648 13.05
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0395 688 175
  91.0535 3568 910
  95.0505 132 33
  103.0547 124 31
  115.055 172 43
  119.0864 292 74
  126.0472 148 37
  127.0548 532 135
  128.062 3916 999
  130.0765 108 27
  131.0486 332 84
  145.0667 336 85
//