MassBank Record: KO001959



 Terephthalic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001959
RECORD_TITLE: Terephthalic 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 T100

CH$NAME: Terephthalate CH$NAME: Terephthalic acid CH$NAME: 1,4-Benzenedicarboxylic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H6O4 CH$EXACT_MASS: 166.02661 CH$SMILES: OC(=O)c(c1)ccc(c1)C(O)=O CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) CH$LINK: CAS 100-21-0 CH$LINK: CHEBI 30043 CH$LINK: KEGG C06337 CH$LINK: NIKKAJI J3.588B CH$LINK: PUBCHEM SID:8573
AC$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$FOCUSED_ION: PRECURSOR_M/Z 165 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0900000000-63c35cbaa3dcd73735c8 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 59.200 405941.0 24 72.800 29703.0 2 75.200 19802.0 1 77.200 673268.0 40 78.800 64356.5 4 84.900 232673.5 14 96.900 277228.0 17 101.100 24752.5 1 119.300 19802.0 1 121.000 16688135.5 999 128.700 103960.5 6 137.000 29703.0 2 148.700 410891.5 25 150.500 178218.0 11 165.100 1168318.0 70 //