MassBank Record: MSBNK-MSSJ-MSJ00688
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
//