MassBank Record: KO001693



 Phthalic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //