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ORTHO-XYLENE; CI-B; MS

Mass Spectrum

Chemical Structure

metabolomics-usi visualisation

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP012246
RECORD_TITLE: ORTHO-XYLENE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: IIDA Y, DAISHIMA S, FAC. OF ENGINEERING, SEIKEI UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ORTHO-XYLENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₀
CH$EXACT_MASS: 106.07825
CH$SMILES: Cc(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
CH$LINK: CAS 95-47-6
CH$LINK: INCHIKEY CTQNGGLPUBDAKN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021807

AC$INSTRUMENT: FINNIGAN-MAT 4500
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 120 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS METHANE

PK$SPLASH: splash10-0a4i-0900000000-f15325822f4f50e0f099
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  105 8.85 89
  106 7.3 73
  107 99.99 999
  108 8.75 88
  135 20.01 200
  136 2.06 21
  147 6.59 66
//

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Responsible: Tillmann G. Fischer

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.