MassBank Record: MSBNK-MSSJ-MSJ00693
ACCESSION: MSBNK-MSSJ-MSJ00693
RECORD_TITLE: Fumaric acid-[1,2,3,4-13C4]; GC-EI-Q; MS; POSITIVE; 2 TMS-derivative
DATE: 2021.09.16
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: Annotation of fragment ions (PK$ANNOTATION) is based on Fig.2(e) and Table 1, and Supplemental material page 6 of the publication.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 21HP8020 to the Mass Spectrometry Society of Japan.
CH$NAME: Fumaric acid-[1,2,3,4-13C4]
CH$COMPOUND_CLASS: In vitro synthetic compound
CH$FORMULA: C4H4O4
CH$EXACT_MASS: 116.01096
CH$SMILES: [13CH](=[13CH]/[13C](=O)O)\[13C](=O)O
CH$IUPAC: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/i1+1,2+1,3+1,4+1
CH$LINK: CAS
110-17-8
CH$LINK: CHEMSPIDER
48063181
CH$LINK: INCHIKEY
VZCYOOQTPOCHFL-BHBLSLFXSA-N
CH$LINK: PUBCHEM
CID:71309144
AC$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$FOCUSED_ION: DERIVATIVE_FORM C10H20O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 260.09001
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
PK$SPLASH: splash10-00dj-9420000000-d55783b7e70dbb8bd6d4
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
51 3246 11
52.05 4845 16
53.05 3225 11
55.05 7022 24
56.05 13337 46
57.05 16887 58
58.05 21210 73
59.1 65710 226
60.1 24815 85
61 15657 54
66.05 7849 27
69.05 3589 12
70.05 3936 13
71.05 13169 45
72.15 21235 73
73.1 289510 999
74.05 44520 153
75.05 142233 490
76.05 11541 39
77 6854 23
79.05 4205 14
85.05 20981 72
86.05 12713 43
87 7191 24
88 3863 13
89.05 5634 19
92.95 5176 17
100.05 3874 13
101.05 9326 32
102.05 8516 29
103.05 5798 19
115.05 5430 18
116.05 4343 14
117.05 13403 46
118.1 4673 16
119.05 5490 18
129.1 3678 12
130.05 6223 21
131.1 10550 36
132.1 5593 19
133.05 22839 78
134.05 5110 17
135 4490 15
145.1 6036 20
146.1 31521 108
147.1 127599 440
148.1 20598 71
149.1 14126 48
159.05 9522 32
160.05 3354 11
174.1 5545 19
175.05 3828 13
176.1 3762 12
191.05 5034 17
206.1 3666 12
207.05 3417 11
210.95 3274 11
220.05 4485 15
245.05 6895 23
246.05 3955 13
248.15 9845 33
249.05 99295 342
250.05 17079 58
251.05 8654 29
298.05 21986 75
299.05 28082 96
300.05 9466 32
301.05 4104 14
314.05 5126 17
//