MassBank Record: KO001691



 Phthalic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001691
RECORD_TITLE: Phthalic acid; LC-ESI-QQ; MS2; CE:10 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 165 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-473374d725e62e2c60ef PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 58.900 297030.0 12 77.100 64356.5 3 97.100 54455.5 2 101.100 49505.0 2 110.100 19802.0 1 119.100 638614.5 25 121.100 6608917.5 264 148.900 44554.5 2 165.200 25054480.5 999 //