ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003851
RECORD_TITLE: PYRROBUTAMINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: PYRROBUTAMINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₂ClN
CH$EXACT_MASS: 311.14408
CH$SMILES: Clc(c3)ccc(c3)CC(=CCN(C2)CCC2)c(c1)cccc1
CH$IUPAC: InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/b19-12-
CH$LINK: INCHIKEY WDYYVNNRTDZKAZ-UNOMPAQXSA-N

AC$INSTRUMENT: Unknown
AC$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$SPLASH: splash10-052f-5690000000-f2bffe8c2191b2312db3
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  55 7.9 79
  56 4.4 44
  57 4.4 44
  58 0.66 7
  67 1.9 19
  68 3.4 34
  69 5.9 59
  70 1.49 15
  71 12.4 124
  72 1.9 19
  75 1.9 19
  76 0.24 2
  77 10.4 104
  78 2.4 24
  82 2.9 29
  83 0.34 3
  84 17.4 174
  85 2.4 24
  89 6.9 69
  90 0.19 2
  91 25.9 259
  92 2.9 29
  96 8.4 84
  97 0.24 2
  98 2.9 29
  101 4.9 49
  102 4.9 49
  103 0.59 6
  104 2.4 24
  105 15.9 159
  106 1.9 19
  115 1.64 16
  116 5.4 54
  117 9.4 94
  118 1.9 19
  125 2.79 28
  126 3.9 39
  127 13.4 134
  128 10.9 109
  129 1.69 17
  130 5.9 59
  131 2.9 29
  132 0.9 9
  162 0.29 3
  163 3.9 39
  164 2.6 26
  165 5.4 54
  166 0.19 2
  176 2.4 24
  177 2.4 24
  178 5.9 59
  179 0.24 2
  184 5.9 59
  185 2.4 24
  186 19.9 199
  187 0.34 3
  188 0.4 4
  189 2.9 29
  190 2.9 29
  191 0.39 4
  192 2.4 24
  200 1.9 19
  201 2.4 24
  202 0.64 6
  203 7.9 79
  204 9.9 99
  205 99.99 999
  206 1.69 17
  207 3.9 39
  208 0.9 9
  238 1.6 16
  239 0.29 3
  240 54.4 544
  241 11.9 119
  242 24.9 249
  243 0.49 5
  244 2.1 21
  306 0.4 4
  307 1.4 14
  308 0.14 1
  309 2.9 29
  310 4.4 44
  311 8.9 89
  312 0.29 3
  313 3.4 34
  314 1.4 14
//