MassBank Record: JP011623

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TEREPHTHALIC ACID; EI-B; MS
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: JP011623
RECORD_TITLE: TEREPHTHALIC ACID; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: TEREPHTHALIC ACID CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H6O4 CH$EXACT_MASS: 166.02661 CH$SMILES: OC(=O)c(c1)ccc(c1)C(O)=O CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) CH$LINK: CAS 100-21-0 CH$LINK: INCHIKEY KKEYFWRCBNTPAC-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID6026080
AC$INSTRUMENT: HITACHI M-2500 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-014j-4900000000-95e39c2780c93f2f98fd PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 37 1.8 18 38 2.88 29 39 6.05 61 44 1.12 11 45 7.38 74 49 1.27 13 50 12.53 125 51 8.38 84 52 1.84 18 53 2.53 25 63 1.75 18 65 26.12 261 66 1.95 20 73 2.19 22 74 10.52 105 75 8.93 89 76 9.06 91 77 5.66 57 78 1.04 10 93 3.72 37 103 2.85 29 104 3.58 36 105 2.86 29 120 1.16 12 121 27.99 280 122 2.89 29 138 2.31 23 148 1.06 11 149 99.99 999 150 8.97 90 166 91.76 918 167 8.46 85 168 1.1 11 //