ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001000
RECORD_TITLE: PARA-NITROBENZOIC ACID ISOBUTYL ESTER; 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$NAME: PARA-NITROBENZOIC ACID ISOBUTYL ESTER
CH$NAME: ISOBUTYL PARA-NITROBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃NO₄
CH$EXACT_MASS: 223.08446
CH$SMILES: CC(C)COC(=O)c(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C11H13NO4/c1-8(2)7-16-11(13)9-3-5-10(6-4-9)12(14)15/h3-6,8H,7H2,1-2H3
CH$LINK: INCHIKEY DCZWILGYHRWANR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10283862

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$SPLASH: splash10-0zfr-9500000000-86bdfe4a4f48df333fd7
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  27 3.54 35
  28 1.81 18
  29 7.24 72
  39 5.67 57
  41 18.5 185
  42 2.36 24
  43 7.56 76
  50 10.63 106
  51 1.81 18
  55 4.09 41
  56 99.99 999
  57 9.45 95
  63 1.57 16
  64 2.91 29
  65 6.85 69
  73 2.36 24
  74 2.99 30
  75 7.87 79
  76 24.65 247
  77 2.36 24
  92 13.94 139
  93 2.36 24
  103 1.73 17
  104 27 270
  105 2.36 24
  120 13.23 132
  121 5.67 57
  122 1.26 13
  134 3.86 39
  150 80 800
  151 11.18 112
  152 1.57 16
  168 3.78 38
//