ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001792
RECORD_TITLE: ISOBUTYL 3-NITROBENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: ISOBUTYL 3-NITROBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃NO₄
CH$EXACT_MASS: 223.08446
CH$SMILES: CC(C)COC(=O)c(c1)cc(cc1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C11H13NO4/c1-8(2)7-16-11(13)9-4-3-5-10(6-9)12(14)15/h3-6,8H,7H2,1-2H3
CH$LINK: INCHIKEY XGXZBLXZWJRBCZ-UHFFFAOYSA-N

AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0zfr-9700000000-8652066e0ed4181780eb
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  27 2.13 21
  29 6.21 62
  39 2.98 30
  40 3.69 37
  41 12.46 125
  43 4.36 44
  50 6.16 62
  51 1.42 14
  55 4.07 41
  56 99.99 999
  57 9.24 92
  63 1.04 10
  64 1.42 14
  65 4.26 43
  72 1.04 10
  73 1.42 14
  74 1.52 15
  75 5.31 53
  76 20.84 208
  77 2.27 23
  92 4.22 42
  93 1.09 11
  103 1 10
  104 28.61 286
  105 2.51 25
  120 2.37 24
  121 3.79 38
  122 2.37 24
  134 4.64 46
  137 1.75 18
  150 94.74 947
  151 16.3 163
  152 2.37 24
  168 6.21 62
  169 1.18 12
//