MassBank Record: MSBNK-Keio_Univ-KO001184
ACCESSION: MSBNK-Keio_Univ-KO001184
RECORD_TITLE: Itaconic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I013
CH$NAME: Itaconate
CH$NAME: Itaconic acid
CH$NAME: Methylenesuccinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H6O4
CH$EXACT_MASS: 130.02661
CH$SMILES: OC(=O)CC(=C)C(O)=O
CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
CH$LINK: CAS
97-65-4
CH$LINK: CHEBI
30838
CH$LINK: KEGG
C00490
CH$LINK: NIKKAJI
J38.149G
CH$LINK: PUBCHEM
SID:3773
CH$LINK: INCHIKEY
LVHBHZANLOWSRM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2026608
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 129
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-9000000000-5879e62dedd6aab4b1ca
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
36.700 14851.5 1
41.100 1321783.5 40
45.400 34653.5 1
56.800 79208.0 2
59.200 39604.0 1
73.100 391089.5 12
80.900 54455.5 2
83.200 262376.5 8
85.100 32965379.5 999
87.300 34653.5 1
90.700 39604.0 1
96.900 14851.5 1
111.400 158416.0 5
129.100 3742578.0 113
//
system version 2.2.6-SNAPSHOT