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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002617

XANTHENE-9-CARBOXYLIC ACID METHYL ESTER; EI-B; MS

Mass Spectrum
Chemical Structure
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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002617
RECORD_TITLE: XANTHENE-9-CARBOXYLIC 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

CH$NAME: XANTHENE-9-CARBOXYLIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H12O3
CH$EXACT_MASS: 240.07864
CH$SMILES: COC(=O)C(c21)c(c3)c(ccc3)Oc(cccc2)1
CH$IUPAC: InChI=1S/C15H12O3/c1-17-15(16)14-10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)14/h2-9,14H,1H3
CH$LINK: INCHIKEY RFHABUQANXJNQS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20351420

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

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00kb-4900000000-e7420c3935556dc0680d
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  50 10.2 102
  51 2.4 24
  53 4.1 41
  61 0.34 3
  62 6.3 63
  63 17.7 177
  64 14.3 143
  65 0.24 2
  67 2.6 26
  69 6.5 65
  70 12.1 121
  75 0.75 8
  76 4.3 43
  84 20.1 201
  85 2.9 29
  87 0.38 4
  88 3.8 38
  89 6.3 63
  92 11.6 116
  93 0.29 3
  98 4.1 41
  105 2.4 24
  113 6.5 65
  114 0.72 7
  119 3.1 31
  129 3.8 38
  138 2.4 24
  139 7.08 71
  140 16.5 165
  167 4.8 48
  168 98.7 987
  169 1.45 15
  195 8 80
  196 99.99 999
  197 27 270
  198 2.6 26
//

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