ACCESSION: MSBNK-MSSJ-MSJ00764
RECORD_TITLE: Fumaric acid-[1,2,3,4-13C4]; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 2 TBDMS-derivative; [M-57]+
DATE: 2021.10.11
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 atoms 1,2,3,4.
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Supplemental material page 26 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: CAS 201595-62-2
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME DB-5MS+DG (Agilent Technologies, Santa Clara, CA, USA)
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 70 C (Duration 2 min)-280 C (rate:10 C/min; Duration 3 min)
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C16H32O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 344.18391
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 291.12636

PK$SPLASH: splash10-0006-2190000000-313e9aec19682fe5cc6c
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  291.1 C8(13C4)H23O4Si2+ 291.12636 90.5
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  73.05 628755 352
  75.05 32176 18
  115.15 23748 13
  130.2 20652 11
  133.2 44519 24
  147.05 261920 146
  149.05 57801 32
  158.95 35829 20
  175.1 48188 27
  220.1 23308 13
  234.1 129879 72
  249.05 354195 198
  262.15 63026 35
  267.15 18148 10
  291.1 1780033 999
//