ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002202
RECORD_TITLE: 4-PROPYLBENZOIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 4-PROPYLBENZOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₂
CH$EXACT_MASS: 178.09938
CH$SMILES: CCCc(c1)ccc(c1)C(=O)OC
CH$IUPAC: InChI=1S/C11H14O2/c1-3-4-9-5-7-10(8-6-9)11(12)13-2/h5-8H,3-4H2,1-2H3
CH$LINK: INCHIKEY RXFJHVNBEFFCJX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70511714

AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-03xr-2900000000-f083ec19e46d944b4b6c
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  44 2.1 21
  50 2.8 28
  51 6.4 64
  59 1.85 19
  61 1.4 14
  62 2.8 28
  63 1.4 14
  65 0.57 6
  66 1.4 14
  72 1.4 14
  74 3.5 35
  75 0.21 2
  76 2.1 21
  77 21.4 214
  78 9.2 92
  79 0.5 5
  85 1.4 14
  89 4.2 42
  90 2.1 21
  91 4.42 44
  92 2.1 21
  93 2.1 21
  98 1.4 14
  101 0.21 2
  102 4.2 42
  103 17.8 178
  104 10 100
  105 0.57 6
  110 2.1 21
  115 5 50
  117 10 100
  118 0.28 3
  119 63.5 635
  120 7.1 71
  121 3.5 35
  123 0.35 4
  131 27.8 278
  132 2.8 28
  135 4.2 42
  145 0.28 3
  146 2.1 21
  147 33.5 335
  148 4.2 42
  163 99.99 999
  164 10 100
  165 3.5 35
  177 2.1 21
  178 4.42 44
  179 4.2 42
  183 1.4 14
//