ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009962
RECORD_TITLE: 2,6-DIMETHYL-9-(N-METHYLPIPERAZINYLCARBAMOYL)-2,6-NONADIENOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: 2,6-DIMETHYL-9-(N-METHYLPIPERAZINYLCARBAMOYL)-2,6-NONADIENOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H28N2O3
CH$EXACT_MASS: 308.20999
CH$SMILES: OC(=O)C(C)=CCCC(C)=CCCC(=O)N(C1)CCN(C)C1
CH$IUPAC: InChI=1S/C17H28N2O3/c1-14(6-4-8-15(2)17(21)22)7-5-9-16(20)19-12-10-18(3)11-13-19/h7-8H,4-6,9-13H2,1-3H3,(H,21,22)/b14-7+,15-8-
CH$LINK: INCHIKEY UPJGDYBMMHGILS-GOBHWCIESA-N
AC$INSTRUMENT: JEOL JMS-D-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: splash10-0ab9-9210000000-06c0f9823ea9d6a37b9b
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  27 4.7 47
  28 6.4 64
  29 4.9 49
  30 0.47 5
  35 2.8 28
  36 11.9 119
  38 3.8 38
  39 0.61 6
  41 10 100
  42 18.2 182
  43 26.5 265
  44 2.18 22
  45 3.8 38
  53 9.4 94
  54 3.9 39
  55 1.11 11
  56 33.4 334
  57 22.7 227
  58 46.1 461
  59 0.34 3
  67 4.5 45
  68 5 50
  69 3.3 33
  70 99.99 999
  71 12.9 129
  72 4.7 47
  77 3.1 31
  79 0.63 6
  81 9.4 94
  82 6.6 66
  83 23.4 234
  84 0.56 6
  85 4.1 41
  91 1.6 16
  93 5.2 52
  95 0.45 5
  97 5 50
  98 20.8 208
  99 45.1 451
  100 0.88 9
  101 51.4 514
  102 3.1 31
  105 1.6 16
  107 0.24 2
  109 4.5 45
  111 3.3 33
  112 2.2 22
  113 0.2 2
  121 1.3 13
  127 15.7 157
  135 2.2 22
  142 0.44 4
  152 8.3 83
  155 14.4 144
  166 37.5 375
  167 0.5 5
  209 84 840
  210 14.3 143
  235 4.4 44
  262 0.13 1
  308 12.4 124
  309 1.7 17
//
