MassBank Record: MSBNK-Athens_Univ-AU507106
ACCESSION: MSBNK-Athens_Univ-AU507106
RECORD_TITLE: Divinylbenzene (m- and p- mixture); GC-APCI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 8.695 min
AC$CHROMATOGRAPHY: SOLVENT A Helium
MS$FOCUSED_ION: BASE_PEAK 130.0776
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$SPLASH: splash10-001i-0900000000-20f4de48c8967df7cfa6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0556 C7H7+ 1 91.0542 14.75
115.0546 C9H7+ 1 115.0542 3.58
116.0613 C9H8+ 1 116.0621 -6.79
128.0623 C10H8+ 1 128.0621 1.59
129.0697 C10H9+ 1 129.0699 -1.47
130.0774 C10H10+ 1 130.0777 -2.6
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
91.0556 240 14
115.0546 1700 106
116.0613 352 21
128.0623 1484 92
129.0697 7432 464
130.0774 15996 999
//