ACCESSION: MSBNK-MSSJ-MSJ00760
RECORD_TITLE: alpha-Ketoglutaric acid-[1,2,3,4,5-13C5]; GC-EI-QQ; MS2; positive; CID 10 V; MEOX,2TBDMS-derivative; [M-248]+
DATE: 2021.10.06
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: Annotation of fragment ions (PK$ANNOTATION) is based on Table 1 and Supplemental material page 24 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: 146.02152
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$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
AC$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: HELIUM_FLOW 1 ml/min
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$FOCUSED_ION: DERIVATIVE_FORM C18H37NO5Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 403.22102
MS$FOCUSED_ION: DERIVATIVE_TYPE MEOX, 2TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 160.06095

PK$SPLASH: splash10-01t9-9500000000-df63c0039a333ebe9c65
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  160.05 C2(13C4)H10NO2Si+ 160.06095 68.4
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.05 572000 480
  75.05 1190078 999
  87 17962 15
  115.1 151234 126
  160.05 1008470 846
//