ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011137
RECORD_TITLE: 4-NITROBENZYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SAWADA M, THE INST. OF SCIENTIFIC AND INDUSTRIALRESEARCH OSAKA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 4-NITROBENZYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₁NO₄
CH$EXACT_MASS: 257.06881
CH$SMILES: [O-1][N+1](=O)c(c1)ccc(COC(=O)c(c2)cccc2)c1
CH$IUPAC: InChI=1S/C14H11NO4/c16-14(12-4-2-1-3-5-12)19-10-11-6-8-13(9-7-11)15(17)18/h1-9H,10H2
CH$LINK: INCHIKEY CRTADXBPEXSZLH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50196225

AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-0a4i-9820000000-47add01200d5e4660f0f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  27 1.2 12
  30 7.4 74
  39 3.6 36
  50 5.8 58
  51 17.1 171
  52 2.6 26
  62 1.1 11
  63 5.4 54
  64 2.2 22
  74 1.4 14
  75 1.8 18
  76 4.6 46
  77 36.7 367
  78 13.5 135
  79 1 10
  89 14.3 143
  90 6.3 63
  105 99.99 999
  106 13.5 135
  107 1.6 16
  136 2.3 23
  152 1.3 13
  165 1.2 12
  166 1.2 12
  210 1.7 17
  212 4.3 43
  240 4.7 47
  257 20.9 209
  258 3.4 34
//