MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002199

BENZOIC ACID METHYL ESTER; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002199
RECORD_TITLE: BENZOIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

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CH$NAME: BENZOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₂
CH$EXACT_MASS: 136.05243
CH$SMILES: COC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
CH$LINK: INCHIKEY QPJVMBTYPHYUOC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5025572

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AC$INSTRUMENT: JEOL JMS-01-SG
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-0a6r-6900000000-e50a4550fe1c8b263d81
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  45 10.5 105
  49 1.2 12
  50 7.2 72
  51 2.03 20
  53 1.6 16
  58 0.8 8
  59 5 50
  60 0.16 2
  73 1.6 16
  74 5 50
  75 1.6 16
  76 0.25 3
  77 54.2 542
  78 5 50
  91 0.8 8
  92 0.46 5
  105 99.99 999
  106 6.3 63
  107 1.2 12
  131 0.16 2
  135 2.9 29
  136 31.3 313
  137 2.1 21
//