MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004047
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004047
RECORD_TITLE: FUMARIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: Fumaric acid
CH$NAME: trans-Butenedioic acid
CH$COMPOUND_CLASS: N/A
CH$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: CHEMPDB FMR
CH$LINK: CHEMSPIDER
10197150
CH$LINK: COMPTOX
DTXSID3021518
CH$LINK: INCHIKEY
VZCYOOQTPOCHFL-OWOJBTEDSA-N
CH$LINK: KEGG
C00122
CH$LINK: NIKKAJI
J2.880K
CH$LINK: PUBCHEM
CID:444972
AC$INSTRUMENT: HITACHI RMU-6L
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0002-9100000000-2cf649749b42cc0c610c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
44 20.5 205
45 68.1 681
52 33.5 335
54 1.95 20
71 17.3 173
98 99.99 999
99 39.5 395
116 35.9 359
//