ACCESSION: MSBNK-MSSJ-MSJ00726
RECORD_TITLE: alpha-Ketoglutaric acid-[1,2,3,4-13C4]; GC-EI-QQ; MS2; positive; CID 5 V; MEOX,2TMS-derivative; [M-31]+
DATE: 2021.10.12
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: 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$NAME: alpha-Ketoglutaric acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C₅H₆O₅
CH$EXACT_MASS: 146.02152
CH$SMILES: [13CH2]([13CH2][13C](=O)[13C](=O)O)C(=O)O
CH$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+1,5+1
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-SAXDBNRNSA-N
CH$LINK: PUBCHEM CID:91971603

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 292.12161

PK$SPLASH: splash10-0udi-0190000000-7db8ff26b72d5e6e4ce6
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  292.15 C7(13C4)H22NO4Si2+ 292.12161 5.5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  73.05 68102 219
  129.1 14870 47
  130 4028 12
  147.05 15834 50
  157.05 18954 60
  163.25 4550 14
  173.1 64026 205
  174.05 6555 21
  186.1 5122 16
  202.1 310527 999
  219.1 4458 14
  231.15 3920 12
  247.15 112291 361
  248.15 6406 20
  263.15 7837 25
  264.15 3853 12
  276.1 33922 109
  292.15 145914 469
//