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MassBank Record: MSBNK-MSSJ-MSJ00687

alpha-Ketoglutaric acid; GC-EI-Q; MS; positive; MEOX,2TMS-derivative

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00687
RECORD_TITLE: alpha-Ketoglutaric acid; GC-EI-Q; MS; positive; MEOX,2TMS-derivative
DATE: 2021.09.17
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: DERIVATIVE_TYPE MEOX,2TMS; DERIVATIVE_FORMULA C12H25NO5Si2; DERIVATIVE_MASS 320.130479 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Fig.2(c) and Table 1, and Supplemental material page 4 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$NAME: alpha-Ketoglutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H6O5
CH$EXACT_MASS: 146.02152
CH$SMILES: C(CC(=O)O)C(=O)C(=O)O
CH$IUPAC: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
CH$LINK: CAS 328-50-7
CH$LINK: CHEBI 30915
CH$LINK: CHEMSPIDER 50
CH$LINK: INCHIKEY KPGXRSRHYNQIFN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:51

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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$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

PK$SPLASH: splash10-00di-9200000000-2d13b3b68f11c3c23d02
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  112.05 C5H6NO2+ [M+MEOX,2TMS-C(O)OTMS-OTMS-H]+ 112.03930 95.5
  156.05 C6H10NO2Si+ [M+MEOX,2TMS-C(O)OTMS-OCH3-CH3]+ 156.04753 15.8
  186.05 C7H12NO3Si+ [M+MEOX,2TMS-C(O)OTMS-CH3-H]+ 186.05809 43.5
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  54.05 57038 25
  55.05 286237 126
  56.05 26006 11
  58.05 80435 35
  59.05 161414 71
  60.05 25307 11
  61.05 59319 26
  72.15 83681 37
  73.05 2252627 999
  74.05 224713 99
  75.05 653900 290
  76.05 46294 20
  77.05 24673 10
  82.05 47572 21
  84 59118 26
  89.05 189492 84
  112.05 80204 35
  126.1 56210 24
  133.05 42795 18
  144.65 22542 9
  147.1 422599 187
  148.1 65209 28
  149.1 39383 17
  154.05 24546 10
  156.05 139786 62
  170.05 51046 22
  186.05 54937 24
  198 170942 75
  199 24802 10
  202.05 42883 18
  229.05 38711 17
  288.1 65471 29
  304.05 61807 27
//

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