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MassBank Record: KO001891

Tiglic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001891
RECORD_TITLE: Tiglic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 99
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9000000000-af65ce24e97d441c9c9e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  54.900 425743.0 27
  58.900 297030.0 19
  60.400 14851.5 1
  80.700 44554.5 3
  85.200 19802.0 1
  98.200 143564.5 9
  99.000 15901006.0 999
//

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