MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011258

PHENYLMALONIC ACID; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011258
RECORD_TITLE: PHENYLMALONIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

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CH$NAME: PHENYLMALONIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.04226
CH$SMILES: OC(=O)C(C(O)=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
CH$LINK: INCHIKEY WWYDYZMNFQIYPT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5062552

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AC$INSTRUMENT: SHIMADZU QP-1000EX
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-0006-9300000000-8b04e722c2e0cc8a4654
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  39 2.3 23
  41 1.4 14
  44 34.2 342
  45 1.2 12
  51 1.4 14
  63 2.1 21
  65 12.3 123
  77 2.9 29
  79 3.4 34
  89 9.3 93
  90 15 150
  91 99.99 999
  92 18.2 182
  118 18.2 182
  119 1.6 16
  136 45.8 458
  137 3.9 39
//