ACCESSION: MSBNK-Athens_Univ-AU501009
RECORD_TITLE: alpha-Methylstyrene; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+
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 5010

CH$NAME: alpha-Methylstyrene
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₉H₁₀
CH$EXACT_MASS: 118.0783
CH$SMILES: CC(=C)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
CH$LINK: CAS 98-83-9
CH$LINK: CHEBI 35060
CH$LINK: KEGG C14395
CH$LINK: PUBCHEM CID:7407
CH$LINK: INCHIKEY XYLMUPLGERFSHI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7129

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 7.232 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 135.0812
MS$FOCUSED_ION: PRECURSOR_M/Z 118.0777
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-014i-9400000000-84b09afaa693fab8d7c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -4.58
  91.0543 C7H7+ 1 91.0542 0.4
  115.0549 C9H7+ 1 115.0542 5.48
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  65.0383 192 999
  91.0543 172 894
  115.0549 168 874
//