ACCESSION: MSBNK-Keio_Univ-KO001962
RECORD_TITLE: Terephthalic acid; LC-ESI-QQ; MS2; CE:50 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$LINK: PUBCHEM SID:8573
CH$LINK: INCHIKEY KKEYFWRCBNTPAC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6026080

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 165
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00fr-9000000000-999fd340fed30a63e4dd
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  44.600 9901.0 49
  59.200 54455.5 268
  74.700 202970.5 999
  79.300 123762.5 609
//