MassBank Record: KO001961



 Terephthalic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001961
RECORD_TITLE: Terephthalic acid; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 165 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9300000000-df1f4a76d59c66d5070d PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 45.000 24752.5 116 59.100 84158.5 395 75.000 133663.5 627 77.300 193069.5 906 79.000 163366.5 767 96.800 14851.5 70 107.500 14851.5 70 120.900 212871.5 999 //