ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003482
RECORD_TITLE: 4-NITROBENZOIC ACID CYCLOHEXYL ESTER; EI-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$NAME: 4-NITROBENZOIC ACID CYCLOHEXYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₅NO₄
CH$EXACT_MASS: 249.10011
CH$SMILES: [O-1][N+1](=O)c(c2)ccc(c2)C(=O)OC(C1)CCCC1
CH$IUPAC: InChI=1S/C13H15NO4/c15-13(18-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(16)17/h6-9,12H,1-5H2
CH$LINK: INCHIKEY SXERGDOODBLTMY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80324534

AC$INSTRUMENT: HITACHI M-60
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0f89-9300000000-0321c52bc26fa572cfd9
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  36 0.73 7
  39 0.82 8
  40 0.19 2
  41 8.53 85
  43 2.2 22
  51 0.1 1
  53 0.86 9
  54 42.07 421
  55 34.93 349
  56 2.35 24
  57 1.07 11
  58 0.15 2
  64 0.68 7
  65 3.97 40
  66 6.91 69
  67 81.78 818
  68 8.76 88
  69 0.71 7
  70 1.53 15
  75 2.05 21
  76 1.07 11
  77 2.02 20
  78 0.65 7
  79 1.26 13
  80 4.13 41
  81 64.99 650
  82 99.99 999
  83 26.57 266
  84 1.74 17
  85 0.13 1
  91 0.21 2
  92 7.54 75
  93 1.28 13
  94 0.22 2
  95 0.1 1
  96 2.85 29
  97 0.44 4
  98 0.49 5
  99 9.52 95
  100 0.67 7
  103 0.64 6
  104 20.98 210
  105 1.85 19
  106 0.15 2
  107 0.17 2
  108 0.1 1
  109 0.18 2
  118 0.11 1
  119 0.52 5
  120 13.92 139
  121 7.24 72
  122 1.77 18
  123 0.42 4
  132 0.41 4
  134 4.3 43
  135 0.78 8
  136 0.73 7
  137 4.75 48
  138 0.62 6
  149 0.5 5
  150 57.62 576
  151 25.52 255
  152 3.33 33
  153 1.5 15
  154 0.11 1
  165 5.53 55
  166 0.72 7
  167 0.22 2
  168 9.62 96
  169 8.07 81
  170 1.2 12
  171 0.12 1
  178 0.58 6
  179 0.12 1
  203 0.19 2
  204 0.65 7
  205 0.12 1
  206 0.45 5
  207 0.18 2
  219 0.6 6
  220 0.11 1
  232 0.15 2
  233 0.21 2
  235 0.14 1
//