ACCESSION: MSBNK-MSSJ-MSJ00763
RECORD_TITLE: Fumaric acid; GC-EI-QQ; MS2; POSITIVE; CID 10 V; 2 TBDMS-derivative; [M-57]+
DATE: 2021.10.11
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 Supplemental material page 26 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$SMILES: O=C(O)/C=C/C(=O)O
CH$IUPAC: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
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$INSTRUMENT: GCMS-TQ8040 (Shimadzu, Kyoto, Japan)
AC$INSTRUMENT_TYPE: GC-EI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar (200 kPa)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$FOCUSED_ION: PRECURSOR_M/Z 287.11294

PK$SPLASH: splash10-000i-3290000000-171b9672d4444c68f7d2
PK$ANNOTATION: m/z formula exact_mass error(ppm)
  287.1 C12H23O4Si2+ 287.11294 45.1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  73.1 2054537 454
  75.05 90515 19
  99.05 67238 14
  115.1 56900 12
  127.05 63270 13
  129.05 46833 10
  133.05 124063 27
  147.1 995760 220
  149.1 73068 16
  155.05 65472 14
  171.05 96614 21
  173.1 91581 20
  217.1 68629 15
  230.05 390825 86
  245.05 1110328 245
  259.15 178481 39
  287.1 4518023 999
//