ACCESSION: MSBNK-MSSJ-MSJ00712
RECORD_TITLE: Fumaric acid-[1,2,3,4-13C4]; GC-EI-Q; MS; POSITIVE; 2 TBDMS-derivative
DATE: 2021.09.07
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 Table 1 and Supplemental material page 11 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$SMILES: C(=C/C(=O)O)\C(=O)O
CH$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$LINK: CHEMSPIDER 48063181
CH$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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$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$FOCUSED_ION: DERIVATIVE_FORM C16H32O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 344.18391
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS

PK$SPLASH: splash10-00dl-9650000000-e6a90252b8ab38ca8445
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  55.2 2866 38
  56.25 4509 60
  57.15 12542 168
  58.05 6500 87
  59 10276 138
  59.9 2063 27
  60.95 2492 33
  66.9 940 12
  69.05 1614 21
  70 1129 15
  71.15 1865 25
  72.15 1420 19
  73.1 74358 999
  74.05 11407 153
  75 32250 433
  76.1 3593 48
  77 2692 36
  84 745 9
  85.15 5606 75
  86.1 9273 124
  87.05 3452 46
  88.05 1121 15
  89.05 2074 27
  90.9 881 11
  98.9 1937 25
  100.1 3887 52
  101.15 1795 24
  102.15 1629 21
  103 1986 26
  104.15 1224 16
  115.15 3894 52
  115.95 1931 25
  116.95 4313 57
  118.05 1513 20
  118.95 2969 39
  120 974 13
  129.95 1649 22
  131.05 6106 82
  132.05 3797 51
  133 11994 161
  134.05 1913 25
  135 2343 31
  142 1074 14
  144.05 1095 14
  144.95 2834 38
  146.15 2144 28
  147.1 26298 353
  148.1 3458 46
  149.05 3161 42
  150.1 1449 19
  151.1 887 11
  156.1 806 10
  157.05 1127 15
  158.05 4228 56
  159 2884 38
  160.1 3934 52
  161.25 2083 27
  162.4 1860 24
  171.2 1089 14
  172.2 1646 22
  173.1 1567 21
  174.1 1830 24
  175.15 1854 24
  176.1 7626 102
  177.2 1678 22
  178.1 2090 28
  189.1 3639 48
  190.05 1052 14
  191.1 2367 31
  205.1 1430 19
  207.05 4402 59
  211 839 11
  213 1508 20
  214.3 1335 17
  217.3 770 10
  220.2 1012 13
  221.2 4190 56
  222.25 1155 15
  234.2 793 10
  249.15 8865 119
  250.15 1037 13
  251 2871 38
  262 1270 17
  263 2726 36
  267.1 1382 18
  268.6 1204 16
  288.15 1422 19
  289.05 2009 26
  290.25 4744 63
  291.15 50853 683
  292.2 13847 186
  293.2 4452 59
//