ACCESSION: MSBNK-MSSJ-MSJ00756
RECORD_TITLE: alpha-Ketoglutaric acid-[1,2,3,4-13C4]; GC-EI-QQ; MS2; positive; CID 10 V; MEOX,2TBDMS-derivative; [M-57]+
DATE: 2021.10.04
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 Table 1 and Supplemental material page 23 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$INSTRUMENT: GCMS-QP2010 Ultra (Shimadzu, Kyoto, Japan)
AC$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 350.16402

PK$SPLASH: splash10-006t-4900000000-a902f0e7890710ce37c6
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  159.05 C3(13C3)H10NO2Si+ 159.05759 47.7
  190.05 C3(13C4)H12NO3Si+ 190.07151 113
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.1 89887 100
  58.1 13359 14
  73.1 646924 723
  75.05 74284 83
  89.05 15364 17
  115.15 122620 137
  147.05 893218 999
  159.05 293027 327
  160.05 167870 187
  189.1 25946 28
  190.05 113463 126
  262.1 85738 95
  350.15 67280 75
//