ACCESSION: MSBNK-MSSJ-MSJ00731
RECORD_TITLE: Fumaric acid-[1,2,3,4-13C4]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 2 TMS-derivative; [M-15]+
DATE: 2021.10.13
AUTHORS: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
LICENSE: CC BY
COPYRIGHT: Nobuyuki Okahashi and Fumio Matsuda, Osaka University
PUBLICATION: Nobuyuki Okahashi et al. Mass Spectrometry 2019 vol. 8, A0073.
COMMENT: The sample analyzed is labeled with 13C at the carbon atom 1,2,3,4.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Supplemental material pages 18 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: Fumaric acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C₄H₄O₄
CH$EXACT_MASS: 116.01096
CH$SMILES: [13CH](=[13CH]/[13C](=O)O)\[13C](=O)O
CH$IUPAC: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/i1+1,2+1,3+1,4+1
CH$LINK: CHEMSPIDER 48063181
CH$LINK: INCHIKEY VZCYOOQTPOCHFL-BHBLSLFXSA-N
CH$LINK: PUBCHEM CID:71309144

AC$INSTRUMENT: GCMS-TQ8040 (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar (200 kPa)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 60 C (Duration 3.5 min)-325 C (rate:10 C/min; Duration 10 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C10H20O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 260.09001
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$FOCUSED_ION: PRECURSOR_M/Z 249.07941

PK$SPLASH: splash10-0002-0290000000-7123212226c0eeaa0849
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  73.05 125086 71
  133.05 20249 11
  147.05 275263 157
  149.1 89462 51
  159 30489 17
  175.15 21257 12
  220.1 96975 55
  249.1 1741009 999
//