MassBank Record: MSBNK-MSSJ-MSJ00708
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
//