ACCESSION: MSBNK-Athens_Univ-AU507107
RECORD_TITLE: Divinylbenzene (m- and p- mixture); GC-APCI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.691 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$SPLASH: splash10-004i-0900000000-3cf0a991e8fe52bff38a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0391 C4H5+ 1 53.0386 9.37
  78.0483 C6H6+ 1 78.0464 24.36
  91.0543 C7H7+ 1 91.0542 0.4
  103.0523 C8H7+ 1 103.0542 -18.73
  104.0642 C8H8+ 1 104.0621 20.87
  115.0538 C9H7+ 1 115.0542 -3.38
  116.0602 C9H8+ 1 116.0621 -15.76
  127.0548 C10H7+ 1 127.0542 4.74
  128.0616 C10H8+ 1 128.0621 -3.65
  129.0691 C10H9+ 1 129.0699 -5.76
  130.0764 C10H10+ 1 130.0777 -10.38
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0391 104 13
  78.0483 120 16
  91.0543 640 85
  103.0523 216 28
  104.0642 184 24
  115.0538 5700 762
  116.0602 768 102
  127.0548 296 39
  128.0616 7468 999
  129.0691 7292 975
  130.0764 1124 150
//