ACCESSION: MSBNK-MSSJ-MSJ00711
RECORD_TITLE: Fumaric acid; GC-EI-Q; MS; POSITIVE; 2 TBDMS-derivative
DATE: 2021.10.05
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: 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$NAME: Fumaric acid
CH$COMPOUND_CLASS: Natural Product
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+
CH$LINK: CAS 110-17-8
CH$LINK: CHEBI 18012
CH$LINK: CHEMSPIDER 10197150
CH$LINK: INCHIKEY VZCYOOQTPOCHFL-OWOJBTEDSA-N
CH$LINK: PUBCHEM CID:444972

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$SPLASH: splash10-000i-7290000000-aa0d9f2b8675c1faefee
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  54 12902 16
  55 30332 38
  57.05 31590 39
  58.05 26940 33
  59.05 36504 46
  61 8406 10
  69.05 10108 12
  73.05 449486 566
  74.05 41269 52
  75.05 146810 185
  76.05 10176 12
  82 14369 18
  83.05 18886 23
  84.05 55853 70
  85.05 15551 19
  99.05 17059 21
  113.05 12514 15
  115.1 26621 33
  117.05 16185 20
  128.1 27918 35
  129.1 13005 16
  132.1 12311 15
  133.05 67490 85
  134.05 10025 12
  135.05 8132 10
  143.1 14858 18
  147.1 85167 107
  148.1 13440 16
  149.1 16634 20
  156.05 17823 22
  157.05 9296 11
  159.05 8411 10
  173.05 8157 10
  230 14110 17
  245.05 65667 82
  246.05 12925 16
  259.1 8992 11
  287.1 792512 999
  288.1 186862 235
  289.1 79846 100
  290.1 12661 15
  329.15 19056 23
//