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MassBank Record: MSBNK-MSSJ-MSJ00693

Fumaric acid-[1,2,3,4-13C4]; GC-EI-Q; MS; POSITIVE; 2 TMS-derivative

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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$SMILES: O=C(O)/C=C/C(=O)O
CH$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
//

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