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MassBank Record: MSBNK-MSSJ-MSJ00708

alpha-Ketoglutaric acid-[1,2,3,4,5-13C5]; GC-EI-Q; MS; positive; MEOX,2 TBDMS-derivative

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

ACCESSION: MSBNK-MSSJ-MSJ00708
RECORD_TITLE: alpha-Ketoglutaric acid-[1,2,3,4,5-13C5]; GC-EI-Q; MS; positive; MEOX,2 TBDMS-derivative
DATE: 2021.09.06
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: DERIVATIVE_TYPE MEOX,2TBDMS; DERIVATIVE_FORMULA C18H37NO5Si2; DERIVATIVE_MASS 404.22438 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Fig.2(c) and 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$NAME: alpha-ketoglutaric acid-[1,2,3,4,5-13C5]
CH$COMPOUND_CLASS: In vitro synthetic compound
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)/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-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 2 TBDMS, MEOX

PK$SPLASH: splash10-00di-9701000000-e45efe969313a149fbc5
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  160.05 C2(13C4)H10NO2Si+ [M+MEOX,2TBDMS-13C(O)OTBDMS-C(CH3)3-OCH3]+(13C4) 160.06095 68.4
  190.1 C3(13C4)H12NO3Si+ [M+MEOX,2TBDMS-13C(O)OTBDMS-C(CH3)3-H]+(13C4) 190.07151 150
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  56.1 10012 26
  57.1 31260 84
  58.1 50503 136
  59.1 41585 112
  60.05 9235 24
  61.05 7206 19
  71 5556 14
  72.15 9788 26
  73.05 370529 999
  74.05 63932 172
  75 158273 426
  76.05 13082 35
  77.1 6319 17
  85.1 13018 35
  86.05 10029 27
  87.05 7938 21
  88.15 8264 22
  89.05 47548 128
  90.15 7472 20
  91.15 3929 10
  99.05 12351 33
  100.05 10261 27
  101 6418 17
  102.15 7141 19
  103.05 6735 18
  105.05 9434 25
  115.1 46897 126
  116.1 8446 22
  117.1 12306 33
  118.15 4596 12
  119.05 5191 13
  131.05 9783 26
  132 16849 45
  133.05 30893 83
  134.05 7919 21
  135.05 5657 15
  145.05 4391 11
  146.15 10042 27
  147.1 184721 498
  148.05 27741 74
  149.05 36656 98
  150 4129 11
  158.1 6502 17
  159.1 16702 45
  160.05 85370 230
  161.1 20250 54
  162 7713 20
  172.05 6529 17
  173.15 6823 18
  174.15 5473 14
  175.1 7746 20
  176.1 10442 28
  189.15 21586 58
  190.1 36874 99
  191.25 7597 20
  201.2 7982 21
  233.95 6856 18
  247.35 4291 11
  263.15 12809 34
  276.25 5610 15
  304.25 4667 12
  305.2 14836 39
  306.25 6289 16
  350.35 9875 26
  351.25 52725 142
  352.3 14284 38
  353.15 4878 13
//

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