ACCESSION: MSBNK-Keio_Univ-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$LINK: PUBCHEM SID:8573
CH$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 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
//