ACCESSION: MSBNK-Athens_Univ-AU501103
RECORD_TITLE: Styrene; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2021.04.19
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 5011

CH$NAME: Styrene
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₈H₈
CH$EXACT_MASS: 104.0626
CH$SMILES: C=CC1=CC=CC=C1
CH$IUPAC: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
CH$LINK: CAS 100-42-5
CH$LINK: CHEBI 27452
CH$LINK: KEGG C07083
CH$LINK: PUBCHEM CID:7501
CH$LINK: INCHIKEY PPBRXRYQALVLMV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7220

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 10.281 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 123.0433
MS$FOCUSED_ION: PRECURSOR_M/Z 105.0699
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$SPLASH: splash10-0udi-9000000000-eed459f03426fa6800a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0241 C4H3+ 1 51.0229 23.97
  77.0379 C6H5+ 1 77.0386 -9.26
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  51.0241 524 999
  77.0379 100 190
//