ACCESSION: MSBNK-Athens_Univ-AU507108
RECORD_TITLE: Divinylbenzene (m- and p- mixture); GC-APCI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.685 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 130.0771
MS$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$SPLASH: splash10-004i-0900000000-c00a3b58952722c514e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0234 C4H3+ 1 51.0229 9.23
  52.0319 C4H4+ 1 52.0308 22.32
  65.0397 C5H5+ 1 65.0386 17.94
  77.0382 C6H5+ 1 77.0386 -5.39
  78.046 C6H6+ 1 78.0464 -4.66
  89.0368 C7H5+ 1 89.0386 -20.39
  91.0539 C7H7+ 1 91.0542 -3.24
  103.0528 C8H7+ 1 103.0542 -13.93
  115.0538 C9H7+ 1 115.0542 -4.03
  126.0491 C10H6+ 1 126.0464 21.76
  127.0531 C10H7+ 1 127.0542 -8.82
  128.0614 C10H8+ 1 128.0621 -5.32
  129.0674 C10H9+ 1 129.0699 -18.87
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0234 160 13
  52.0319 108 9
  65.0397 196 16
  77.0382 116 9
  78.046 300 25
  89.0368 172 14
  91.0539 224 19
  103.0528 336 28
  115.0538 4768 409
  126.0491 364 31
  127.0531 920 78
  128.0614 11636 999
  129.0674 1612 138
//