ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003787
RECORD_TITLE: BUTYL 4-NITROBENZOATE; CI-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

CH$NAME: BUTYL 4-NITROBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃NO₄
CH$EXACT_MASS: 223.08446
CH$SMILES: CCCCOC(=O)c(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C11H13NO4/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)12(14)15/h4-7H,2-3,8H2,1H3
CH$LINK: INCHIKEY DVTGVOHTTDVRJF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90152643

AC$INSTRUMENT: HITACHI M-60
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-00di-1290000000-58f76d0ffaced70d8803
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  63 0.58 6
  65 0.5 5
  67 8.52 85
  69 1.07 11
  71 0.44 4
  73 2.18 22
  79 0.16 2
  81 0.41 4
  85 0.19 2
  91 0.29 3
  104 0.44 4
  120 0.72 7
  138 0.64 6
  150 3.77 38
  151 0.43 4
  166 0.41 4
  168 14.29 143
  169 1.86 19
  193 0.79 8
  194 9.92 99
  195 0.89 9
  207 1.19 12
  208 2.93 29
  210 0.6 6
  224 99.99 999
  225 12.18 122
  226 1.18 12
//