ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002161
RECORD_TITLE: 4-METHYLNONANOIC 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$NAME: 4-METHYLNONANOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₂₂O₂
CH$EXACT_MASS: 186.16198
CH$SMILES: CCCCCC(C)CCC(=O)OC
CH$IUPAC: InChI=1S/C11H22O2/c1-4-5-6-7-10(2)8-9-11(12)13-3/h10H,4-9H2,1-3H3
CH$LINK: INCHIKEY GXZVGQNXKJXNBV-UHFFFAOYSA-N

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$SPLASH: splash10-000i-9300000000-53ce2f1571d2f336bb11
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  41 1.3 13
  43 2.3 23
  44 3.7 37
  53 0.23 2
  54 2.5 25
  55 34 340
  56 7.6 76
  57 1.59 16
  67 4.6 46
  68 1.8 18
  69 26.6 266
  70 0.3 3
  71 5.7 57
  73 3.4 34
  74 6.4 64
  75 1.55 16
  79 1.3 13
  81 9.2 92
  82 2.3 23
  83 1.01 10
  84 4.1 41
  85 1.3 13
  87 99.99 999
  88 0.78 8
  93 1.3 13
  95 5.3 53
  97 8.5 85
  98 0.23 2
  101 11.3 113
  103 1.3 13
  111 4.1 41
  112 0.16 2
  115 1.6 16
  121 2.5 25
  126 1.1 11
  129 0.53 5
  130 1.1 11
  136 1.1 11
  137 3.4 34
  138 0.13 1
  139 3.4 34
  143 42.3 423
  144 5 50
  145 0.18 2
  154 1.1 11
  155 6.4 64
  157 3 30
  186 0.6 6
//