ACCESSION: MSBNK-MSSJ-MSJ00707
RECORD_TITLE: alpha-Ketoglutaric acid-[1,2,3,4-13C4]; GC-EI-Q; MS; positive; MEOX,2TBDMS-derivative
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 9 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-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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, 2 TBDMS

PK$SPLASH: splash10-0kmi-9402000000-fd6d8ab1adec26ccf9c8
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  159.1 C3(13C3)H10NO2Si+ 159.05759 267
  190.05 C3(13C4)H12NO3Si+ 190.07151 113
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  56.05 18218 22
  57.05 231828 284
  58.05 57028 70
  59.05 112085 137
  60 14793 18
  61 16020 19
  72.15 8307 10
  73.05 813428 999
  74.05 87623 107
  75.05 320571 393
  76.05 23515 28
  77.05 12459 15
  85.05 43941 53
  87.05 9468 11
  89.05 117910 144
  90.05 11008 13
  91.05 9037 11
  99.1 31140 38
  100.05 8612 10
  115.1 92220 113
  116.1 13170 16
  117.1 13020 15
  131.1 26062 31
  132.1 14530 17
  133.1 52626 64
  134.1 8391 10
  146.15 13296 16
  147.15 319145 391
  148.15 50636 62
  149.1 59521 73
  159.1 152399 187
  160.1 90932 111
  161.1 16950 20
  189.1 16058 19
  190.05 85000 104
  191.05 9467 11
  233.1 12870 15
  262.05 43452 53
  350.15 447719 549
  351.15 95138 116
  352.15 46513 57
  392.2 11801 14
//