ACCESSION: MSBNK-Keio_Univ-KO001693
RECORD_TITLE: Phthalic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-004i-9200000000-9b673ed6e8d6d73b74b4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.000 222772.5 71
  74.900 79208.0 25
  77.200 3113864.5 999
  78.800 19802.0 6
  91.000 59406.0 19
  97.000 54455.5 17
  118.800 123762.5 40
  121.200 371287.5 119
  132.700 9901.0 3
  135.400 19802.0 6
  148.800 163366.5 52
  150.200 202970.5 65
  165.200 29703.0 10
//