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MassBank Record: MSBNK-MSSJ-MSJ00689

alpha-Ketoglutaric acid-[1,2,3,4,5-13C5]; 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-MSJ00689
RECORD_TITLE: alpha-Ketoglutaric acid-[1,2,3,4,5-13C5]; GC-EI-Q; MS; positive; MEOX,2TMS-derivative
DATE: 2021.09.15
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,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$NAME: alpha-ketoglutaric acid-[1,2,3,4,5-13C5]
CH$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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$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$SPLASH: splash10-00di-9300000000-89b2f3cd6bb43348f276
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  116.05 C(13C4)H6NO2+ [M+MEOX,2TMS-13C(O)OTMS-OTMS-H]+ 116.05272 23.4
  160.05 C2(13C4)H10NO2Si+ [M+MEOX,2TMS-13C(O)OTMS-OCH3-CH3]+ 160.06095 68.4
  190 C3(13C3)H12NO3Si+ [M+MEOX,2TMS-13C(O)OTMS-CH3-H]+ 190.07151 376
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  57.1 134938 35
  58.05 509115 135
  59.05 298521 79
  60.05 51690 13
  61 98404 26
  71.05 45300 11
  72.15 154482 41
  73.05 3761433 999
  74.05 404800 107
  75.05 1130277 300
  76.05 76532 20
  77.05 43318 11
  85.05 81272 21
  86.05 84635 22
  87.05 133240 35
  88.05 90118 23
  89.05 349101 92
  103.05 39188 10
  115.05 43633 11
  116.05 129203 34
  117.05 40206 10
  118.05 47929 12
  129.1 81145 21
  131.1 75388 19
  132.1 274358 72
  133.05 144216 38
  147.1 896218 238
  148.1 141425 37
  149.1 103708 27
  158.05 41370 10
  159.1 93470 24
  160.05 231754 61
  161.05 63167 16
  174 71505 18
  190 79689 21
  203.05 232997 61
  206.05 111957 29
  218.1 37754 9
  234.05 56409 14
  251.1 110332 29
  293.1 102954 27
  309.05 83032 22
//

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