MassBank Record: MSBNK-Keio_Univ-KO001892
ACCESSION: MSBNK-Keio_Univ-KO001892
RECORD_TITLE: Tiglic 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 T016
CH$NAME: Tiglate
CH$NAME: Tiglic acid
CH$NAME: (E)-2,3-Dimethylacrylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H8O2
CH$EXACT_MASS: 100.05243
CH$SMILES: CC=C(C)C(O)=O
CH$IUPAC: InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
CH$LINK: CAS
80-59-1
CH$LINK: KEGG
C08279
CH$LINK: NIKKAJI
J4.252H
CH$LINK: PUBCHEM
SID:10477
CH$LINK: INCHIKEY
UIERETOOQGIECD-ONEGZZNKSA-N
CH$LINK: COMPTOX
DTXSID80883257
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 99
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052b-9000000000-b48bd344861272ddd921
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
55.200 99010.0 241
59.300 198020.0 481
60.100 9901.0 24
80.600 44554.5 108
98.400 29703.0 72
99.000 410891.5 999
//