ACCESSION: MSBNK-MSSJ-MSJ00727
RECORD_TITLE: alpha-Ketoglutaric acid-[1,2,3,4,5-13C5]; GC-EI-QQ; MS2; positive; CID 5 V; MEOX,2TMS-derivative; [M-31]+
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 1,2,3,4,5.
COMMENT: Original mass spectrum is reported in the Supplemental material page 16 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$NAME: alpha-Ketoglutaric acid-[1,2,3,4,5-13C5]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C₅H₆O₅
CH$EXACT_MASS: 146.02153
CH$SMILES: [13CH2]([13CH2][13C](=O)O)[13C](=O)[13C](=O)O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i1+1,2+1,3+1,4+1,5+1
CH$LINK: CHEMSPIDER 71078928
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-CVMUNTFWSA-N
CH$LINK: PUBCHEM CID:131801545

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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar (200 kPa)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
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$FOCUSED_ION: DERIVATIVE_FORM C12H25NO5Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 319.12712
MS$FOCUSED_ION: DERIVATIVE_TYPE MEOX,2TMS
MS$FOCUSED_ION: PRECURSOR_M/Z 293.12496

PK$SPLASH: splash10-0002-0901000000-dab64786c9dff7c53f5c
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  160.1 C2(13C4)H10NO2Si+ 160.06095 244
  190.1 C3(13C4)H12NO3Si+ 190.07151 150
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.1 2805 22
  73.05 12056 97
  74.95 4897 39
  147.05 123248 999
  148.15 4041 32
  149.05 59819 484
  160.1 48340 391
  167.2 3554 28
  174.25 2084 16
  177.95 4403 35
  190.1 5777 46
  203.1 1817 14
  221.25 1591 12
  232.8 4849 39
  278.25 1410 11
  309.2 48863 396
//