MassBank Record: MSBNK-MSSJ-MSJ00691
ACCESSION: MSBNK-MSSJ-MSJ00691
RECORD_TITLE: Succinic acid-[1,2,3,4-13C4]; GC-EI-Q; MS; POSITIVE; 2TMS-derivative
DATE: 2021.09.18
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 2TMS; DERIVATIVE_FORMULA C10H22O4Si2; DERIVATIVE_MASS 263.10902 (13C-labeled)
COMMENT: Annotation of fragment ions (PK$ANNOTATION) is based on Fig.2(d) and Table 1, and Supplemental material page 5 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Succinic acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H6O4
CH$EXACT_MASS: 118.02661
CH$SMILES: OC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1+1,2+1,3+1,4+1
CH$LINK: CAS
201595-67-7
CH$LINK: CHEMSPIDER
17341241
CH$LINK: INCHIKEY
KDYFGRWQOYBRFD-JCDJMFQYSA-N
CH$LINK: PUBCHEM
CID:16213533
AC$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$FOCUSED_ION: DERIVATIVE_FORM C10H22O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 262.10566
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
PK$SPLASH: splash10-006t-9600000000-078cb28e86e5622e4467
PK$ANNOTATION: m/z formula annotation exact_mass error(ppm)
118.05 C2(13C2)H8O2Si+ [M+2TMS-CC(O)OTMS-CH3]+ 118.03552 122
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
52.05 4914 12
55.05 11407 29
56.1 9303 24
57.1 12991 33
58.1 56854 147
59.05 64007 165
60.05 19145 49
61.05 18665 48
66.05 5395 13
71.05 4515 11
72.15 20850 53
73.05 377515 977
74.05 40974 106
75.05 190610 493
76.05 13465 34
77.05 9361 24
79.05 4253 10
87.05 4797 12
88.05 8856 22
89.05 6460 16
93 4834 12
103 5972 15
115 5399 13
116.1 4078 10
117.05 5488 14
118.05 11619 30
119.05 5219 13
131.1 10150 26
132.05 21524 55
133.05 25391 65
134 4303 11
135 4702 12
146.15 6015 15
147.1 385991 999
148.1 64095 165
149.1 29489 76
150.1 3932 10
176.05 9700 25
177.05 5645 14
211 4020 10
240.05 5331 13
247.05 4790 12
251.1 27609 71
252.1 4742 12
299.05 42980 111
300.05 9606 24
301.05 5281 13
314.1 6895 17
//