ACCESSION: MSBNK-Keio_Univ-KO001694
RECORD_TITLE: Phthalic 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 P080

CH$NAME: Phthalate
CH$NAME: 1,2-Benzenedicarboxylic acid
CH$NAME: Phthalic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₆O₄
CH$EXACT_MASS: 166.02661
CH$SMILES: OC(=O)c(c1)c(ccc1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
CH$LINK: CAS 88-99-3
CH$LINK: CHEBI 29069
CH$LINK: CHEMPDB PHT
CH$LINK: KEGG C01606
CH$LINK: NIKKAJI J3.547E
CH$LINK: PUBCHEM SID:4759
CH$LINK: INCHIKEY XNGIFLGASWRNHJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021484

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$SPLASH: splash10-004i-9100000000-c03297cff4e455fc9a56
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.100 84158.5 179
  59.500 19802.0 42
  74.900 133663.5 284
  77.000 470297.5 999
  81.700 29703.0 63
  120.700 14851.5 32
  122.100 34653.5 74
  149.300 34653.5 74
//