ACCESSION: MSBNK-Athens_Univ-AU507109
RECORD_TITLE: Divinylbenzene (m- and p- mixture); 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 5071

CH$NAME: Divinylbenzene (m- and p- mixture)
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₁₀H₁₀
CH$EXACT_MASS: 130.0783
CH$SMILES: C=CC1=CC=CC=C1C=C
CH$IUPAC: InChI=1S/C10H10/c1-3-9-7-5-6-8-10(9)4-2/h3-8H,1-2H2
CH$LINK: CAS 1321-74-0
CH$LINK: PUBCHEM CID:66666
CH$LINK: INCHIKEY MYRTYDVEIRVNKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60033

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 8.675 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 130.0773
MS$FOCUSED_ION: PRECURSOR_M/Z 130.0777
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$SPLASH: splash10-004i-1900000000-68ec9b7d0869b8847f5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0318 C4H4+ 1 52.0308 19.89
  63.024 C5H3+ 1 63.0229 16.49
  65.0397 C5H5+ 1 65.0386 17.48
  75.0239 C6H3+ 1 75.0229 13.2
  77.039 C6H5+ 1 77.0386 4.88
  78.0462 C6H6+ 1 78.0464 -3.18
  89.0393 C7H5+ 1 89.0386 7.94
  102.0445 C8H6+ 1 102.0464 -19.09
  103.0543 C8H7+ 1 103.0542 1.17
  115.0544 C9H7+ 1 115.0542 1.42
  116.0607 C9H8+ 1 116.0621 -11.74
  126.0477 C10H6+ 1 126.0464 10.3
  127.0543 C10H7+ 1 127.0542 0.36
  128.0619 C10H8+ 1 128.0621 -1.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  52.0318 164 35
  63.024 156 33
  65.0397 384 82
  75.0239 120 25
  77.039 148 31
  78.0462 116 25
  89.0393 136 29
  102.0445 328 70
  103.0543 148 31
  115.0544 1532 330
  116.0607 248 53
  126.0477 456 98
  127.0543 988 213
  128.0619 4624 999
//