ACCESSION: MSBNK-Athens_Univ-AU507104
RECORD_TITLE: Divinylbenzene (m- and p- mixture); GC-APCI-QTOF; MS2; CE: 40 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 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 12.002 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 190.1368
MS$FOCUSED_ION: PRECURSOR_M/Z 131.0855
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$SPLASH: splash10-014i-2900000000-a04c3e57b90b58545040
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0394 C5H5+ 1 65.0386 12.79
  91.0547 C7H7+ 1 91.0542 5.36
  115.0549 C9H7+ 1 115.0542 6.13
  116.0618 C9H8+ 1 116.0621 -2.05
  117.0699 C9H9+ 1 117.0699 -0.18
  127.0541 C10H7+ 1 127.0542 -0.86
  128.0625 C10H8+ 1 128.0621 3.75
  129.068 C10H9+ 1 129.0699 -14.32
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.0394 224 241
  91.0547 368 396
  115.0549 928 999
  116.0618 252 271
  117.0699 176 189
  127.0541 116 124
  128.0625 480 516
  129.068 164 176
//