MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010921

1,3-BENZODIOXOLE-5-CARBOXALDEHYDE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010921
RECORD_TITLE: 1,3-BENZODIOXOLE-5-CARBOXALDEHYDE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA

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CH$NAME: 1,3-BENZODIOXOLE-5-CARBOXALDEHYDE
CH$NAME: HELIOTROPIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₆O₃
CH$EXACT_MASS: 150.03169
CH$SMILES: O=Cc(c1)cc(O2)c(OC2)c1
CH$IUPAC: InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
CH$LINK: INCHIKEY SATCULPHIDQDRE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7025924

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AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-0gvk-5900000000-8a0279ec82445d96e75a
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  29 6.1 61
  37 3.6 36
  38 5.9 59
  39 4.6 46
  50 6.5 65
  51 5.6 56
  53 6.5 65
  61 8.2 82
  62 17.7 177
  63 39.1 391
  64 8.4 84
  65 24.5 245
  66 4.2 42
  74 2.1 21
  79 2.1 21
  91 10.9 109
  92 2.6 26
  119 8.5 85
  120 2.1 21
  121 30.1 301
  122 4.6 46
  149 99.99 999
  150 90.4 904
  151 8.6 86
//