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MassBank Record: MSBNK-MSSJ-MSJ00688

alpha-Ketoglutaric acid-[1,2,3,4-13C4]; 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-MSJ00688
RECORD_TITLE: alpha-Ketoglutaric acid-[1,2,3,4-13C4]; GC-EI-Q; MS; positive; MEOX,2TMS-derivative
DATE: 2021.09.01
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: 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), 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$NAME: alpha-ketoglutaric acid-[1,2,3,4-13C4]
CH$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+1,5+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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-500
AC$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$SPLASH: splash10-00di-9310000000-30bda02ed82065939e74
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
  116.05 C(13C4)H6NO2+ [M+MEOX,2TMS-C(O)OTMS-OTMS-H]+ 116.05272 23.3
  159.05 C3(13C3)H10NO2Si+ [M+MEOX,2TMS-C(O)OTMS-OCH3-CH3]+ 159.05759 50.9
  190 C3(13C4)H12NO3Si+ [M+MEOX,2TMS-C(O)OTMS-CH3-H]+ 190.07151 376
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  54.9 106790 12
  55.95 109773 13
  56.95 2456679 296
  57.95 677326 81
  58.95 1136979 137
  59.95 189065 22
  60.95 414303 50
  71.05 150818 18
  72.15 615961 74
  73.05 8272486 999
  74.05 1656747 200
  75 4509999 544
  76 305246 36
  77 162566 19
  85.05 635661 76
  87.05 162712 19
  89.05 1321535 159
  90.05 116699 14
  91 116023 13
  115.05 260868 31
  116.05 484153 58
  117.05 135176 16
  129.1 432156 52
  130.1 92398 11
  131.05 289816 34
  133.05 377216 45
  146.15 107311 12
  147.1 3044340 367
  148.1 443524 53
  149.1 280295 33
  157.05 177944 21
  159.05 766467 92
  160.05 393674 47
  161.05 85159 10
  173.05 439093 53
  174.05 85681 10
  175.05 126989 15
  190.05 410379 49
  202 1448516 174
  203.05 166027 20
  204.05 88710 10
  205.05 295979 35
  206.05 215968 26
  233.05 387921 46
  247.1 99162 11
  248.1 122303 14
  292.1 640002 77
  293.1 109954 13
  308.1 570911 68
  309.1 104790 12
//

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