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MassBank Record: KO001692

Phthalic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001692
RECORD_TITLE: Phthalic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00fr-4900000000-863cf771373d1802f7d0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.900 306931.0 34
  77.000 5202975.5 570
  90.700 19802.0 2
  92.500 19802.0 2
  97.000 99010.0 11
  119.000 519802.5 57
  121.100 9118821.0 999
  132.700 19802.0 2
  136.300 19802.0 2
  136.900 29703.0 3
  147.400 24752.5 3
  149.200 415842.0 46
  149.900 282178.5 31
  165.400 1267328.0 139
//

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