ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004249
RECORD_TITLE: 3-NITROPHTHALIC ACID DIMETHYL 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$NAME: 3-NITROPHTHALIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H9NO6
CH$EXACT_MASS: 239.04299
CH$SMILES: COC(=O)c(c1)c(C(=O)OC)c(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C10H9NO6/c1-16-9(12)6-4-3-5-7(11(14)15)8(6)10(13)17-2/h3-5H,1-2H3
CH$LINK: INCHIKEY MLQMIKSBTAZNBK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20290461
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$SPLASH: splash10-0a4i-2290000000-81c23f566fe6f622d399
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  39 1.3 13
  40 1.6 16
  50 1.3 13
  63 0.3 3
  75 11.3 113
  76 10 100
  77 3.6 36
  78 0.23 2
  91 2.3 23
  92 1.6 16
  103 2.3 23
  104 2.73 27
  105 5.6 56
  119 5.3 53
  120 5 50
  132 0.73 7
  135 1.6 16
  150 1.3 13
  177 2.3 23
  208 99.99 999
  209 15 150
  210 1.6 16
//
