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MassBank Record: AU501005

alpha-Methylstyrene; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU501005
RECORD_TITLE: alpha-Methylstyrene; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.230 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 119.0851
MS$FOCUSED_ION: PRECURSOR_M/Z 119.0855
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$SPLASH: splash10-0udi-9000000000-4ccddcdde7220316ebba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0157 C4H2+ 1 50.0151 12.77
  51.0241 C4H3+ 1 51.0229 23.12
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  50.0157 152 612
  51.0241 248 999
//

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